1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(E)-2-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

2.1.2 InChI

InChI=1S/C21H29N3O3S/c1-21(10-5-12-24(21)2)11-13-28(26,27)23-20(25)22-19-17-8-3-6-15(17)14-16-7-4-9-18(16)19/h11,13-14H,3-10,12H2,1-2H3,(H2,22,23,25)/b13-11+/t21-/m1/s1

2.1.3 InChI Key

HAMGPBKPACGWND-ZOXUKVPXSA-N

2.1.4 Canonical SMILES

CC1(CCCN1C)C=CS(=O)(=O)NC(=O)NC2=C3CCCC3=CC4=C2CCC4

2.1.5 Isomeric SMILES

C[C@@]1(CCCN1C)/C=C/S(=O)(=O)NC(=O)NC2=C3CCCC3=CC4=C2CCC4

2.2 Other Identifiers

2.2.1 UNII

P9ZQS28F8C

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Zyil-1

2. Zyil1

2.3.2 Depositor-Supplied Synonyms

1. Zyil1

2. Zyil-1

3. Schembl22230951

4. (1e)-2-[(2r)-1,2-dimethyl-2-pyrrolidinyl]-n-[[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]carbonyl]ethenesulfonamide

5. 2455519-86-3

6. Ethenesulfonamide, 2-[(2r)-1,2-dimethyl-2-pyrrolidinyl]-n-[[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]carbonyl]-, (1e)-

2.4 Create Date

2020-09-28

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₉N₃O₃S
Molecular Weight	403.5 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	86.9
Heavy Atom Count	28
Formal Charge	0
Complexity	712
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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