2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate

C19H17N2O6S- — CID 6987638

IUPAC2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate
SMILESCc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccccc2C(=O)[O-])cc1
InChIInChI=1S/C19H18N2O6S/c1-12-6-8-13(9-7-12)28(26,27)21-16(10-11-17(21)22)18(23)20-15-5-3-2-4-14(15)19(24)25/h2-9,16H,10-11H2,1H3,(H,20,23)(H,24,25)/p-1/t16-/m0/s1
InChIKeyMQDIUYQLALOXSL-INIZCTEOSA-M
MW401.42 g/mol
LogP0.68
Rot. Bonds5

About 2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate

2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 6987638) has the molecular formula C19H17N2O6S- and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Name2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate
PubChem CID6987638
Molecular FormulaC19H17N2O6S-
Molecular Weight401.42 g/mol
Exact Mass401.08
IUPAC Name2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate
SMILESCc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccccc2C(=O)[O-])cc1
InChIInChI=1S/C19H18N2O6S/c1-12-6-8-13(9-7-12)28(26,27)21-16(10-11-17(21)22)18(23)20-15-5-3-2-4-14(15)19(24)25/h2-9,16H,10-11H2,1H3,(H,20,23)(H,24,25)/p-1/t16-/m0/s1
InChIKeyMQDIUYQLALOXSL-INIZCTEOSA-M
XLogP0.68
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 92712425
(2R)-N-(2,5-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 92850386
(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 93072389
(2R)-N-cyclopropyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 27260603
N-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 2957869
(2R)-N-(3,4-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1294852
(2S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 93072370
(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 92751822
(2R)-1-(benzenesulfonyl)-N-naphthalen-1-yl-5-oxopyrrolidine-2-carboxamide
CID 92726400
(2R)-N-(3,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1093265
(2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 95074289
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 2212166

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of 2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate (CID 6987638) is 2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for 2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for 2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate is Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccccc2C(=O)[O-])cc1.
What is the InChIKey of 2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is MQDIUYQLALOXSL-INIZCTEOSA-M. The full InChI is InChI=1S/C19H18N2O6S/c1-12-6-8-13(9-7-12)28(26,27)21-16(10-11-17(21)22)18(23)20-15-5-3-2-4-14(15)19(24)25/h2-9,16H,10-11H2,1H3,(H,20,23)(H,24,25)/p-1/t16-/m0/s1.
What are the key properties of 2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate?
2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 401.42 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 6987638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).