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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: (-)-garomefrin, Ns-49, 137431-02-8, Garomefrin, (-)-, D62l7ov01x, N-[3-[(1r)-2-amino-1-hydroxyethyl]-4-fluorophenyl]methanesulfonamide

Molecular Formula

C₉H₁₃FN₂O₃S

Molecular Weight

248.28 g/mol

InChI Key

XYLJNMCMDOOJRW-VIFPVBQESA-N

FDA UNII

D62L7OV01X

1 2D Structure

Fluoromethane Sulfoanilide Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[3-[(1R)-2-amino-1-hydroxyethyl]-4-fluorophenyl]methanesulfonamide

2.1.2 InChI

InChI=1S/C9H13FN2O3S/c1-16(14,15)12-6-2-3-8(10)7(4-6)9(13)5-11/h2-4,9,12-13H,5,11H2,1H3/t9-/m0/s1

2.1.3 InChI Key

XYLJNMCMDOOJRW-VIFPVBQESA-N

2.1.4 Canonical SMILES

CS(=O)(=O)NC1=CC(=C(C=C1)F)C(CN)O

2.1.5 Isomeric SMILES

CS(=O)(=O)NC1=CC(=C(C=C1)F)[C@H](CN)O

2.2 Other Identifiers

2.2.1 UNII

D62L7OV01X

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (r)-(-)-3'-(2-amino-1-hydroxyethyl)-4'-fluoromethane Sulfoanilide Hydrochloride

2. 3'-(2-amino-1-hydroxyethyl)-4'-fluoromethanesulfonanilide

3. Ns 49

4. Ns-49

5. Pno 49b

6. Pno-49b

7. Pno-49c

2.3.2 Depositor-Supplied Synonyms

1. (-)-garomefrin

2. Ns-49

3. 137431-02-8

4. Garomefrin, (-)-

5. D62l7ov01x

6. N-[3-[(1r)-2-amino-1-hydroxyethyl]-4-fluorophenyl]methanesulfonamide

7. Methanesulfonamide, N-(3-((1r)-2-amino-1-hydroxyethyl)-4-fluorophenyl)-

8. N-{3-[(1r)-2-amino-1-hydroxyethyl]-4-fluorophenyl}methanesulfonamide

9. Ns-49 (free Base)

10. Unii-d62l7ov01x

11. Gtpl481

12. Chembl72958

13. Schembl1982641

14. Chebi:167667

15. Bdbm50000215

16. Q27088067

17. (r)-(-)-3'-(2-amino-1-hydroxyethyl)-4'-fluoromethanesulfonanilide

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₃FN₂O₃S
Molecular Weight	248.28 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	248.06309162 g/mol
Monoisotopic Mass	248.06309162 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	317
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1