(3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile

C18H16N2O2S — CID 10892690

IUPAC(3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile
SMILESC[C@@H](CC#N)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C18H16N2O2S/c1-14(11-12-19)17-13-20(18-10-6-5-9-16(17)18)23(21,22)15-7-3-2-4-8-15/h2-10,13-14H,11H2,1H3/t14-/m0/s1
InChIKeyQJQXAMGSNJFFQY-AWEZNQCLSA-N
MW324.41 g/mol
LogP3.90
Rot. Bonds4

About (3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile

(3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile (PubChem CID 10892690) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is (3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile.

Molecular Properties

Compound Name(3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile
PubChem CID10892690
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name(3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile
SMILESC[C@@H](CC#N)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C18H16N2O2S/c1-14(11-12-19)17-13-20(18-10-6-5-9-16(17)18)23(21,22)15-7-3-2-4-8-15/h2-10,13-14H,11H2,1H3/t14-/m0/s1
InChIKeyQJQXAMGSNJFFQY-AWEZNQCLSA-N
XLogP3.90
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol
CID 10521192
1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
CID 69184356
(2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile
CID 162417672
1-(benzenesulfonyl)indol-3-amine
CID 142808384
[1-(benzenesulfonyl)indol-3-yl]-trimethylsilane
CID 12908469
1-(benzenesulfonyl)-3-benzylindole
CID 86142945
(2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile
CID 66852277
(2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal
CID 71613433
1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015
N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-methyl-1-phenylmethanamine
CID 71694981
1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone
CID 165354789
3-[(1R,2S)-1,2-diphenylpentyl]-1-(4-nitrophenyl)sulfonylindole
CID 102474721

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile?
The IUPAC name of (3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile (CID 10892690) is (3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile.
What is the SMILES notation for (3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile?
The canonical SMILES for (3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile is C[C@@H](CC#N)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of (3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile?
The InChIKey is QJQXAMGSNJFFQY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-14(11-12-19)17-13-20(18-10-6-5-9-16(17)18)23(21,22)15-7-3-2-4-8-15/h2-10,13-14H,11H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile?
(3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile has a molecular weight of 324.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile is sourced from PubChem (CID 10892690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).