2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile

C17H17N3O2S — CID 90406023

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C17H17N3O2S/c18-10-14-8-4-5-9-17(14)23(21,22)20-11-15(16(19)12-20)13-6-2-1-3-7-13/h1-9,15-16H,11-12,19H2/t15-,16+/m0/s1
InChIKeyRPEWOJCRVSHGAO-JKSUJKDBSA-N
MW327.41 g/mol
LogP1.67
Rot. Bonds3

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 90406023) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID90406023
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C17H17N3O2S/c18-10-14-8-4-5-9-17(14)23(21,22)20-11-15(16(19)12-20)13-6-2-1-3-7-13/h1-9,15-16H,11-12,19H2/t15-,16+/m0/s1
InChIKeyRPEWOJCRVSHGAO-JKSUJKDBSA-N
XLogP1.67
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-amino-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 90406021
2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 110868778
(3S,4R)-4-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine
CID 120767028
4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120766572
(3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767178
(3S,4R)-1-[2-(methoxymethyl)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766979
2-(3-aminopiperidin-1-yl)sulfonylbenzonitrile
CID 43096470
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile
CID 66371644
(3S,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767014
(3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-amine
CID 114263407
(3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767093
(3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767198

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile (CID 90406023) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is RPEWOJCRVSHGAO-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H17N3O2S/c18-10-14-8-4-5-9-17(14)23(21,22)20-11-15(16(19)12-20)13-6-2-1-3-7-13/h1-9,15-16H,11-12,19H2/t15-,16+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 327.41 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 90406023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).