2-(methylsulfonylmethylamino)-5-(2-phenylpyrrolidine-1-carbonyl)benzoic acid

C20H22N2O5S — CID 66614306

IUPAC2-(methylsulfonylmethylamino)-5-(2-phenylpyrrolidine-1-carbonyl)benzoic acid
SMILESCS(=O)(=O)CNc1ccc(C(=O)N2CCCC2c2ccccc2)cc1C(=O)O
InChIInChI=1S/C20H22N2O5S/c1-28(26,27)13-21-17-10-9-15(12-16(17)20(24)25)19(23)22-11-5-8-18(22)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18,21H,5,8,11,13H2,1H3,(H,24,25)
InChIKeyHRVQWXYKVQYTBF-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.78
Rot. Bonds6

About 2-(methylsulfonylmethylamino)-5-(2-phenylpyrrolidine-1-carbonyl)benzoic acid

2-(methylsulfonylmethylamino)-5-(2-phenylpyrrolidine-1-carbonyl)benzoic acid (PubChem CID 66614306) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-(methylsulfonylmethylamino)-5-(2-phenylpyrrolidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(methylsulfonylmethylamino)-5-(2-phenylpyrrolidine-1-carbonyl)benzoic acid
PubChem CID66614306
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2-(methylsulfonylmethylamino)-5-(2-phenylpyrrolidine-1-carbonyl)benzoic acid
SMILESCS(=O)(=O)CNc1ccc(C(=O)N2CCCC2c2ccccc2)cc1C(=O)O
InChIInChI=1S/C20H22N2O5S/c1-28(26,27)13-21-17-10-9-15(12-16(17)20(24)25)19(23)22-11-5-8-18(22)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18,21H,5,8,11,13H2,1H3,(H,24,25)
InChIKeyHRVQWXYKVQYTBF-UHFFFAOYSA-N
XLogP2.78
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide
CID 141321340
N,N-diethyl-2-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 55495250
2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone
CID 24658228
3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
CID 51325401
[2-(methylamino)phenyl]-(2-phenylpyrrolidin-1-yl)methanone
CID 61376485
(3-bromophenyl)-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 41264423
[2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 75870311
4-(2-phenylpyrrolidine-1-carbonyl)thiophene-2-sulfonamide
CID 51325402
(4-aminophenyl)-(2-phenylazepan-1-yl)methanone;hydrochloride
CID 119737788
[(2R)-2-phenylpyrrolidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 41265479
(2-fluoro-4-pyridinyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 61294927
(2-chloroquinolin-6-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 55731293

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethylamino)-5-(2-phenylpyrrolidine-1-carbonyl)benzoic acid?
The IUPAC name of 2-(methylsulfonylmethylamino)-5-(2-phenylpyrrolidine-1-carbonyl)benzoic acid (CID 66614306) is 2-(methylsulfonylmethylamino)-5-(2-phenylpyrrolidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 2-(methylsulfonylmethylamino)-5-(2-phenylpyrrolidine-1-carbonyl)benzoic acid?
The canonical SMILES for 2-(methylsulfonylmethylamino)-5-(2-phenylpyrrolidine-1-carbonyl)benzoic acid is CS(=O)(=O)CNc1ccc(C(=O)N2CCCC2c2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-(methylsulfonylmethylamino)-5-(2-phenylpyrrolidine-1-carbonyl)benzoic acid?
The InChIKey is HRVQWXYKVQYTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-28(26,27)13-21-17-10-9-15(12-16(17)20(24)25)19(23)22-11-5-8-18(22)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18,21H,5,8,11,13H2,1H3,(H,24,25).
What are the key properties of 2-(methylsulfonylmethylamino)-5-(2-phenylpyrrolidine-1-carbonyl)benzoic acid?
2-(methylsulfonylmethylamino)-5-(2-phenylpyrrolidine-1-carbonyl)benzoic acid has a molecular weight of 402.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethylamino)-5-(2-phenylpyrrolidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 66614306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).