2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile

C20H22ClN3O2S — CID 16661548

IUPAC2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile
SMILESCc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C20H22ClN3O2S/c1-15-5-3-4-6-17(15)13-24(18-8-7-16(12-22)20(21)11-18)19-9-10-23(14-19)27(2,25)26/h3-8,11,19H,9-10,13-14H2,1-2H3/t19-/m0/s1
InChIKeyOTRAFCFYTZJLKH-IBGZPJMESA-N
MW403.94 g/mol
LogP3.56
Rot. Bonds5

About 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 16661548) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID16661548
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile
SMILESCc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C20H22ClN3O2S/c1-15-5-3-4-6-17(15)13-24(18-8-7-16(12-22)20(21)11-18)19-9-10-23(14-19)27(2,25)26/h3-8,11,19H,9-10,13-14H2,1-2H3/t19-/m0/s1
InChIKeyOTRAFCFYTZJLKH-IBGZPJMESA-N
XLogP3.56
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 46224644
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 91550318
2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
CID 59454811
4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile
CID 59454882
4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
CID 59454724
4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
CID 59454625
4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile
CID 46224623
methoxy-[4-[(2-methylphenyl)methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]-2-(trifluoromethyl)phenyl]azanium
CID 143480726
2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 143704146
2-chloro-4-[[(2R,3R)-5-methyl-6-oxo-5-azaspiro[2.4]heptan-2-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
CID 162059560
2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile
CID 143704449
2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 68802608

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile (CID 16661548) is 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile is Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is OTRAFCFYTZJLKH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-15-5-3-4-6-17(15)13-24(18-8-7-16(12-22)20(21)11-18)19-9-10-23(14-19)27(2,25)26/h3-8,11,19H,9-10,13-14H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 403.94 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 16661548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).