2-chloro-4-[(3S)-4-(2-cyanophenyl)-3-(1-methylsulfonylpyrrolidin-3-yl)butyl]benzonitrile

C23H24ClN3O2S — CID 143480561

IUPAC2-chloro-4-[(3S)-4-(2-cyanophenyl)-3-(1-methylsulfonylpyrrolidin-3-yl)butyl]benzonitrile
SMILESCS(=O)(=O)N1CCC([C@@H](CCc2ccc(C#N)c(Cl)c2)Cc2ccccc2C#N)C1
InChIInChI=1S/C23H24ClN3O2S/c1-30(28,29)27-11-10-22(16-27)19(13-18-4-2-3-5-20(18)14-25)8-6-17-7-9-21(15-26)23(24)12-17/h2-5,7,9,12,19,22H,6,8,10-11,13,16H2,1H3/t19-,22?/m0/s1
InChIKeyFAAYMHUTGNUVPI-YDNXMHBPSA-N
MW441.98 g/mol
LogP4.16
Rot. Bonds7

About 2-chloro-4-[(3S)-4-(2-cyanophenyl)-3-(1-methylsulfonylpyrrolidin-3-yl)butyl]benzonitrile

2-chloro-4-[(3S)-4-(2-cyanophenyl)-3-(1-methylsulfonylpyrrolidin-3-yl)butyl]benzonitrile (PubChem CID 143480561) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is 2-chloro-4-[(3S)-4-(2-cyanophenyl)-3-(1-methylsulfonylpyrrolidin-3-yl)butyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(3S)-4-(2-cyanophenyl)-3-(1-methylsulfonylpyrrolidin-3-yl)butyl]benzonitrile
PubChem CID143480561
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Name2-chloro-4-[(3S)-4-(2-cyanophenyl)-3-(1-methylsulfonylpyrrolidin-3-yl)butyl]benzonitrile
SMILESCS(=O)(=O)N1CCC([C@@H](CCc2ccc(C#N)c(Cl)c2)Cc2ccccc2C#N)C1
InChIInChI=1S/C23H24ClN3O2S/c1-30(28,29)27-11-10-22(16-27)19(13-18-4-2-3-5-20(18)14-25)8-6-17-7-9-21(15-26)23(24)12-17/h2-5,7,9,12,19,22H,6,8,10-11,13,16H2,1H3/t19-,22?/m0/s1
InChIKeyFAAYMHUTGNUVPI-YDNXMHBPSA-N
XLogP4.16
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 115752985
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile
CID 16661548
2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834550
2-chloro-4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 46224644
2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115300309
2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43586145
2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 43430409
2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile
CID 103947033
2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 63620460
4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
CID 59454724
2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 65449385
2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 104976491

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3S)-4-(2-cyanophenyl)-3-(1-methylsulfonylpyrrolidin-3-yl)butyl]benzonitrile?
The IUPAC name of 2-chloro-4-[(3S)-4-(2-cyanophenyl)-3-(1-methylsulfonylpyrrolidin-3-yl)butyl]benzonitrile (CID 143480561) is 2-chloro-4-[(3S)-4-(2-cyanophenyl)-3-(1-methylsulfonylpyrrolidin-3-yl)butyl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(3S)-4-(2-cyanophenyl)-3-(1-methylsulfonylpyrrolidin-3-yl)butyl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(3S)-4-(2-cyanophenyl)-3-(1-methylsulfonylpyrrolidin-3-yl)butyl]benzonitrile is CS(=O)(=O)N1CCC([C@@H](CCc2ccc(C#N)c(Cl)c2)Cc2ccccc2C#N)C1.
What is the InChIKey of 2-chloro-4-[(3S)-4-(2-cyanophenyl)-3-(1-methylsulfonylpyrrolidin-3-yl)butyl]benzonitrile?
The InChIKey is FAAYMHUTGNUVPI-YDNXMHBPSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-30(28,29)27-11-10-22(16-27)19(13-18-4-2-3-5-20(18)14-25)8-6-17-7-9-21(15-26)23(24)12-17/h2-5,7,9,12,19,22H,6,8,10-11,13,16H2,1H3/t19-,22?/m0/s1.
What are the key properties of 2-chloro-4-[(3S)-4-(2-cyanophenyl)-3-(1-methylsulfonylpyrrolidin-3-yl)butyl]benzonitrile?
2-chloro-4-[(3S)-4-(2-cyanophenyl)-3-(1-methylsulfonylpyrrolidin-3-yl)butyl]benzonitrile has a molecular weight of 441.98 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3S)-4-(2-cyanophenyl)-3-(1-methylsulfonylpyrrolidin-3-yl)butyl]benzonitrile is sourced from PubChem (CID 143480561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).