4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile

C25H24ClN3O2S — CID 59454625

IUPAC4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
SMILESN#Cc1ccc(N(Cc2ccccc2)[C@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)cc1Cl
InChIInChI=1S/C25H24ClN3O2S/c26-25-15-23(12-11-22(25)16-27)29(17-20-7-3-1-4-8-20)24-13-14-28(18-24)32(30,31)19-21-9-5-2-6-10-21/h1-12,15,24H,13-14,17-19H2/t24-/m0/s1
InChIKeyWXIVTPJQFDPPOG-DEOSSOPVSA-N
MW466.01 g/mol
LogP4.82
Rot. Bonds7

About 4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile

4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile (PubChem CID 59454625) has the molecular formula C25H24ClN3O2S and a molecular weight of 466.01 g/mol. Its IUPAC name is 4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
PubChem CID59454625
Molecular FormulaC25H24ClN3O2S
Molecular Weight466.01 g/mol
Exact Mass465.13
IUPAC Name4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
SMILESN#Cc1ccc(N(Cc2ccccc2)[C@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)cc1Cl
InChIInChI=1S/C25H24ClN3O2S/c26-25-15-23(12-11-22(25)16-27)29(17-20-7-3-1-4-8-20)24-13-14-28(18-24)32(30,31)19-21-9-5-2-6-10-21/h1-12,15,24H,13-14,17-19H2/t24-/m0/s1
InChIKeyWXIVTPJQFDPPOG-DEOSSOPVSA-N
XLogP4.82
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile
CID 16661548
2-chloro-4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 46224644
4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile
CID 46224623
2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 45273809
3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid
CID 59454865
2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid
CID 62945659
2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile
CID 143704449
(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid
CID 68802581
2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 68802707
4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 71187627

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The IUPAC name of 4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile (CID 59454625) is 4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile is N#Cc1ccc(N(Cc2ccccc2)[C@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)cc1Cl.
What is the InChIKey of 4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The InChIKey is WXIVTPJQFDPPOG-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c26-25-15-23(12-11-22(25)16-27)29(17-20-7-3-1-4-8-20)24-13-14-28(18-24)32(30,31)19-21-9-5-2-6-10-21/h1-12,15,24H,13-14,17-19H2/t24-/m0/s1.
What are the key properties of 4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile has a molecular weight of 466.01 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile is sourced from PubChem (CID 59454625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).