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

C23H29N3O2S — CID 52949797

IUPACN-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)N1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C23H29N3O2S/c1-16(2)26-14-22(23(15-26)25-29(27,28)17(3)4)21-11-9-20(10-12-21)19-7-5-18(13-24)6-8-19/h5-12,16-17,22-23,25H,14-15H2,1-4H3/t22-,23+/m1/s1
InChIKeyDOWMMZZPMSPEDB-PKTZIBPZSA-N
MW411.57 g/mol
LogP3.73
Rot. Bonds6

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

N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide (PubChem CID 52949797) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide
PubChem CID52949797
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC NameN-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)N1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C23H29N3O2S/c1-16(2)26-14-22(23(15-26)25-29(27,28)17(3)4)21-11-9-20(10-12-21)19-7-5-18(13-24)6-8-19/h5-12,16-17,22-23,25H,14-15H2,1-4H3/t22-,23+/m1/s1
InChIKeyDOWMMZZPMSPEDB-PKTZIBPZSA-N
XLogP3.73
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-(4'-Cyano-[1,1'-biphenyl]-4-yl)propyl)propane-2-sulfonamide
CID 9928016
4''-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-biphenyl-4-sulfonic Acid Ethylamide
CID 23649185
N-((3R,4R)-4-(4''-cyanobiphenyl-4-yl)-1-ethylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11689802
N-((3R,4R)-4-(4''-cyanobiphenyl-4-yl)-1-phenylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11711973
(R,R) Propane-2-sulfonic acid [2-(4-cyano-phenyl)-cyclopentyl]-amide
CID 11833226
N-[2-(4''-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide
CID 18713992
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-propylbenzenesulfonamide
CID 24885663
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
CID 24885664
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
3-cyano-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 92135959
5-cyano-2-methyl-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 118521526

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide (CID 52949797) is N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide is CC(C)N1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1.
What is the InChIKey of N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide?
The InChIKey is DOWMMZZPMSPEDB-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-16(2)26-14-22(23(15-26)25-29(27,28)17(3)4)21-11-9-20(10-12-21)19-7-5-18(13-24)6-8-19/h5-12,16-17,22-23,25H,14-15H2,1-4H3/t22-,23+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide?
N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide has a molecular weight of 411.57 g/mol, XLogP of 3.73, 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-propan-2-ylpyrrolidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 52949797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).