N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide

C26H27N3O2S — CID 11711973

IUPACN-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H27N3O2S/c1-19(2)32(30,31)28-26-18-29(24-6-4-3-5-7-24)17-25(26)23-14-12-22(13-15-23)21-10-8-20(16-27)9-11-21/h3-15,19,25-26,28H,17-18H2,1-2H3/t25-,26+/m1/s1
InChIKeySKVGYSCPLWDVIQ-FTJBHMTQSA-N
MW445.59 g/mol
LogP4.53
Rot. Bonds6

About N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide

N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide (PubChem CID 11711973) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide
PubChem CID11711973
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC NameN-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H27N3O2S/c1-19(2)32(30,31)28-26-18-29(24-6-4-3-5-7-24)17-25(26)23-14-12-22(13-15-23)21-10-8-20(16-27)9-11-21/h3-15,19,25-26,28H,17-18H2,1-2H3/t25-,26+/m1/s1
InChIKeySKVGYSCPLWDVIQ-FTJBHMTQSA-N
XLogP4.53
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-((3R,4R)-1-methyl-4-(3''-(methylsulfonamido)biphenyl-4-yl)pyrrolidin-3-yl)propane-2-sulfonamide
CID 11676790
N-((3R,4R)-4-(4''-cyanobiphenyl-4-yl)-1-ethylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11689802
N-[(1R)-1-[4-[[(1-phenylpyrrolidin-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
CID 118711151
N-((3R,4R)-4-(3''-(methylsulfonamido)biphenyl-4-yl)-1-phenylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11504477
N-((3R,4R)-1-ethyl-4-(3''-(methylsulfonamido)biphenyl-4-yl)pyrrolidin-3-yl)propane-2-sulfonamide
CID 11525569
N-(4''-((3R,4R)-1-methyl-4-(1-methylethylsulfonamido)pyrrolidin-3-yl)biphenyl-3-yl)acetamide
CID 11633045
N-((3R,4R)-1-isopropyl-4-(3''-(methylsulfonamido)biphenyl-4-yl)pyrrolidin-3-yl)propane-2-sulfonamide
CID 11684405
N-((3R,4R)-4-(4''-cyanobiphenyl-4-yl)-1-methylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11696657
N-[[4-(3-cyanopyrrolidin-1-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 89659388
N-[[4-[(4-cyanocyclohexyl)amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 89659398
N-[(3S,4S)-1-methyl-4-[4-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide
CID 52945564
N-((3R,4R)-4-(4''-cyanobiphenyl-4-yl)-1-isopropylpyrrolidin-3-yl)propane-2-sulfonamide
CID 52949797

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide (CID 11711973) is N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide?
The InChIKey is SKVGYSCPLWDVIQ-FTJBHMTQSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-19(2)32(30,31)28-26-18-29(24-6-4-3-5-7-24)17-25(26)23-14-12-22(13-15-23)21-10-8-20(16-27)9-11-21/h3-15,19,25-26,28H,17-18H2,1-2H3/t25-,26+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide?
N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide has a molecular weight of 445.59 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 11711973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).