4-[3-[(Z)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-1H-indol-2-yl]benzonitrile

C24H14ClN3O2S — CID 11385227

IUPAC4-[3-[(Z)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-1H-indol-2-yl]benzonitrile
SMILESN#C/C(=C/c1c(-c2ccc(C#N)cc2)[nH]c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H14ClN3O2S/c25-18-9-11-19(12-10-18)31(29,30)20(15-27)13-22-21-3-1-2-4-23(21)28-24(22)17-7-5-16(14-26)6-8-17/h1-13,28H/b20-13-
InChIKeyRUEVLFLYYQKOFH-MOSHPQCFSA-N
MW443.92 g/mol
LogP5.70
Rot. Bonds4

About 4-[3-[(Z)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-1H-indol-2-yl]benzonitrile

4-[3-[(Z)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-1H-indol-2-yl]benzonitrile (PubChem CID 11385227) has the molecular formula C24H14ClN3O2S and a molecular weight of 443.92 g/mol. Its IUPAC name is 4-[3-[(Z)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-1H-indol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(Z)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-1H-indol-2-yl]benzonitrile
PubChem CID11385227
Molecular FormulaC24H14ClN3O2S
Molecular Weight443.92 g/mol
Exact Mass443.05
IUPAC Name4-[3-[(Z)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-1H-indol-2-yl]benzonitrile
SMILESN#C/C(=C/c1c(-c2ccc(C#N)cc2)[nH]c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H14ClN3O2S/c25-18-9-11-19(12-10-18)31(29,30)20(15-27)13-22-21-3-1-2-4-23(21)28-24(22)17-7-5-16(14-26)6-8-17/h1-13,28H/b20-13-
InChIKeyRUEVLFLYYQKOFH-MOSHPQCFSA-N
XLogP5.70
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.92
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-hydroxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile
CID 56970145
4-[2-cyano-2-(4-methylphenyl)sulfonylethenyl]benzonitrile
CID 4601077
3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 736725
(NZ)-N-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]hydroxylamine
CID 136702122
2-(4-chlorophenyl)sulfonyl-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 3290672
(Z)-2-(4-chlorophenyl)sulfonyl-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2700209
(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715460
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715458
4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile
CID 122395916
(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 35770946
4-(2-phenyl-1H-indol-3-yl)benzonitrile
CID 12065987
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-1H-indol-2-yl]benzonitrile?
The IUPAC name of 4-[3-[(Z)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-1H-indol-2-yl]benzonitrile (CID 11385227) is 4-[3-[(Z)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-1H-indol-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(Z)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-1H-indol-2-yl]benzonitrile?
The canonical SMILES for 4-[3-[(Z)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-1H-indol-2-yl]benzonitrile is N#C/C(=C/c1c(-c2ccc(C#N)cc2)[nH]c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[3-[(Z)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-1H-indol-2-yl]benzonitrile?
The InChIKey is RUEVLFLYYQKOFH-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H14ClN3O2S/c25-18-9-11-19(12-10-18)31(29,30)20(15-27)13-22-21-3-1-2-4-23(21)28-24(22)17-7-5-16(14-26)6-8-17/h1-13,28H/b20-13-.
What are the key properties of 4-[3-[(Z)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-1H-indol-2-yl]benzonitrile?
4-[3-[(Z)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-1H-indol-2-yl]benzonitrile has a molecular weight of 443.92 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(Z)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-1H-indol-2-yl]benzonitrile is sourced from PubChem (CID 11385227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).