(3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

C23H28FN3O4S — CID 40964063

IUPAC(3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C23H28FN3O4S/c1-3-16(2)26-32(30,31)21-10-8-20(9-11-21)25-23(29)18-14-22(28)27(15-18)13-12-17-4-6-19(24)7-5-17/h4-11,16,18,26H,3,12-15H2,1-2H3,(H,25,29)/t16-,18-/m0/s1
InChIKeyNJRXZZUXDGRXBY-WMZOPIPTSA-N
MW461.56 g/mol
LogP2.93
Rot. Bonds9

About (3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 40964063) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is (3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID40964063
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name(3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C23H28FN3O4S/c1-3-16(2)26-32(30,31)21-10-8-20(9-11-21)25-23(29)18-14-22(28)27(15-18)13-12-17-4-6-19(24)7-5-17/h4-11,16,18,26H,3,12-15H2,1-2H3,(H,25,29)/t16-,18-/m0/s1
InChIKeyNJRXZZUXDGRXBY-WMZOPIPTSA-N
XLogP2.93
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9373980
(3R)-N-[4-(diethylsulfamoyl)phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 40964057
(3S)-N-(4-ethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9374219
(3S)-N-(4-fluorophenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 9100479
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 17081645
(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]pyrrolidine-3-carboxamide
CID 40964069
(3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 7438332
N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 17081675
(3R)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40634791
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 55468420
(3S)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 26084910
(3R)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 26084911

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 40964063) is (3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)cc1.
What is the InChIKey of (3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NJRXZZUXDGRXBY-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-3-16(2)26-32(30,31)21-10-8-20(9-11-21)25-23(29)18-14-22(28)27(15-18)13-12-17-4-6-19(24)7-5-17/h4-11,16,18,26H,3,12-15H2,1-2H3,(H,25,29)/t16-,18-/m0/s1.
What are the key properties of (3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 40964063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).