(3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide

C23H27N3O4S — CID 2471735

IUPAC(3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C23H27N3O4S/c27-22-16-19(17-25(22)15-12-18-6-2-1-3-7-18)23(28)24-20-8-10-21(11-9-20)31(29,30)26-13-4-5-14-26/h1-3,6-11,19H,4-5,12-17H2,(H,24,28)/t19-/m0/s1
InChIKeyIDXYZDLGYPSDQJ-IBGZPJMESA-N
MW441.55 g/mol
LogP2.50
Rot. Bonds7

About (3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide

(3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide (PubChem CID 2471735) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
PubChem CID2471735
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name(3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C23H27N3O4S/c27-22-16-19(17-25(22)15-12-18-6-2-1-3-7-18)23(28)24-20-8-10-21(11-9-20)31(29,30)26-13-4-5-14-26/h1-3,6-11,19H,4-5,12-17H2,(H,24,28)/t19-/m0/s1
InChIKeyIDXYZDLGYPSDQJ-IBGZPJMESA-N
XLogP2.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 42996257
(3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51718003
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 55468420
N-(4-acetamidophenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 42997175
(3R)-5-oxo-1-(2-phenylethyl)-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 7922412
(3S)-N-(4-fluorophenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 9100479
(3R)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 26084911
(3S)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 26084910
N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 17081675
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 17081645
1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 17082688
(3R)-N-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9373980

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide (CID 2471735) is (3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CC(=O)N(CCc2ccccc2)C1.
What is the InChIKey of (3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is IDXYZDLGYPSDQJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O4S/c27-22-16-19(17-25(22)15-12-18-6-2-1-3-7-18)23(28)24-20-8-10-21(11-9-20)31(29,30)26-13-4-5-14-26/h1-3,6-11,19H,4-5,12-17H2,(H,24,28)/t19-/m0/s1.
What are the key properties of (3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
(3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 2471735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).