N-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide

C24H22ClN3O2S — CID 130224703

IUPACN-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)N[C@@H]2CCN(Cc3ccc(-c4ccc(Cl)cc4)cc3)C2)c1
InChIInChI=1S/C24H22ClN3O2S/c25-22-10-8-21(9-11-22)20-6-4-18(5-7-20)16-28-13-12-23(17-28)27-31(29,30)24-3-1-2-19(14-24)15-26/h1-11,14,23,27H,12-13,16-17H2/t23-/m1/s1
InChIKeyPTMZRDKMZVXMED-HSZRJFAPSA-N
MW451.98 g/mol
LogP4.43
Rot. Bonds6

About N-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide

N-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide (PubChem CID 130224703) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide
PubChem CID130224703
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC NameN-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)N[C@@H]2CCN(Cc3ccc(-c4ccc(Cl)cc4)cc3)C2)c1
InChIInChI=1S/C24H22ClN3O2S/c25-22-10-8-21(9-11-22)20-6-4-18(5-7-20)16-28-13-12-23(17-28)27-31(29,30)24-3-1-2-19(14-24)15-26/h1-11,14,23,27H,12-13,16-17H2/t23-/m1/s1
InChIKeyPTMZRDKMZVXMED-HSZRJFAPSA-N
XLogP4.43
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 94764478
N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833
3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide
CID 55512031
N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130211571
N-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130224647
5-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]pyridine-2-sulfonamide
CID 130225240
N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 118521515
N-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide
CID 166097304
N-(1-benzylpiperidin-4-yl)-3-chlorobenzenesulfonamide;hydrochloride
CID 18197766
N-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 25042421
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
CID 10115587
4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid
CID 113437746

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide?
The IUPAC name of N-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide (CID 130224703) is N-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide.
What is the SMILES notation for N-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide?
The canonical SMILES for N-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide is N#Cc1cccc(S(=O)(=O)N[C@@H]2CCN(Cc3ccc(-c4ccc(Cl)cc4)cc3)C2)c1.
What is the InChIKey of N-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide?
The InChIKey is PTMZRDKMZVXMED-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c25-22-10-8-21(9-11-22)20-6-4-18(5-7-20)16-28-13-12-23(17-28)27-31(29,30)24-3-1-2-19(14-24)15-26/h1-11,14,23,27H,12-13,16-17H2/t23-/m1/s1.
What are the key properties of N-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide?
N-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide has a molecular weight of 451.98 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide is sourced from PubChem (CID 130224703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).