5-cyano-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide

C25H25N3O2S — CID 118521526

IUPAC5-cyano-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C25H25N3O2S/c1-19-7-8-21(16-26)15-25(19)31(29,30)27-24-13-14-28(18-24)17-20-9-11-23(12-10-20)22-5-3-2-4-6-22/h2-12,15,24,27H,13-14,17-18H2,1H3/t24-/m1/s1
InChIKeyDOXZBGAFRVXDBN-XMMPIXPASA-N
MW431.56 g/mol
LogP4.09
Rot. Bonds6

About 5-cyano-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide

5-cyano-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 118521526) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 5-cyano-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-cyano-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID118521526
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name5-cyano-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C25H25N3O2S/c1-19-7-8-21(16-26)15-25(19)31(29,30)27-24-13-14-28(18-24)17-20-9-11-23(12-10-20)22-5-3-2-4-6-22/h2-12,15,24,27H,13-14,17-18H2,1H3/t24-/m1/s1
InChIKeyDOXZBGAFRVXDBN-XMMPIXPASA-N
XLogP4.09
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pf-04455242
CID 44599828
N-benzyl-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 24886136
N-((3R,4R)-4-(4''-cyanobiphenyl-4-yl)-1-ethylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11689802
3-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
CID 44254050
N-ethyl-3-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 44254134
2-[4-[(cyclopentylamino)methyl]phenyl]-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 44600308
Gyramide B
CID 52938474
3-cyano-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 92135959
5-fluoro-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 25037407
N-(2-(4-methylpiperazin-1-yl)-2-(p-tolyl)ethyl)benzenesulfonamide
CID 16810756
N-{2-[cyclohexyl(methyl)amino]-2-phenylethyl}benzenesulfonamide
CID 23604897
N-[2-(4-(4-Dimethylaminomethylphenyl)phenyl)ethyl]-4-cyanobenzenesulfonamide
CID 44586249

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 5-cyano-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide (CID 118521526) is 5-cyano-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 5-cyano-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 5-cyano-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide is Cc1ccc(C#N)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 5-cyano-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is DOXZBGAFRVXDBN-XMMPIXPASA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-19-7-8-21(16-26)15-25(19)31(29,30)27-24-13-14-28(18-24)17-20-9-11-23(12-10-20)22-5-3-2-4-6-22/h2-12,15,24,27H,13-14,17-18H2,1H3/t24-/m1/s1.
What are the key properties of 5-cyano-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
5-cyano-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 431.56 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 118521526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).