(2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C20H22FN3O4S — CID 24673596

IUPAC(2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C20H22FN3O4S/c1-13-17(22-14(2)25)5-3-6-18(13)23-20(26)19-7-4-12-24(19)29(27,28)16-10-8-15(21)9-11-16/h3,5-6,8-11,19H,4,7,12H2,1-2H3,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeySMKONOOVIMYBEH-IBGZPJMESA-N
MW419.48 g/mol
LogP2.88
Rot. Bonds5

About (2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 24673596) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is (2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID24673596
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Name(2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C20H22FN3O4S/c1-13-17(22-14(2)25)5-3-6-18(13)23-20(26)19-7-4-12-24(19)29(27,28)16-10-8-15(21)9-11-16/h3,5-6,8-11,19H,4,7,12H2,1-2H3,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeySMKONOOVIMYBEH-IBGZPJMESA-N
XLogP2.88
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(3-chloro-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 51684558
1-(benzenesulfonyl)-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
CID 43926596
(2S)-N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40972131
(2R)-1-(4-chlorophenyl)sulfonyl-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
CID 1143211
(2R)-N-(2-ethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865512
1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 18150594
1-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 132667301
(2R)-1-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 1468399
(2R)-N-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865516
(2S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-2-carboxamide
CID 92887637
(2S)-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8744138
(2S)-1-(4-fluorophenyl)sulfonyl-N-(3-propan-2-ylphenyl)pyrrolidine-2-carboxamide
CID 40799614

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 24673596) is (2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is CC(=O)Nc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c1C.
What is the InChIKey of (2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is SMKONOOVIMYBEH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22FN3O4S/c1-13-17(22-14(2)25)5-3-6-18(13)23-20(26)19-7-4-12-24(19)29(27,28)16-10-8-15(21)9-11-16/h3,5-6,8-11,19H,4,7,12H2,1-2H3,(H,22,25)(H,23,26)/t19-/m0/s1.
What are the key properties of (2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 24673596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).