(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide

C20H21ClN2O6S — CID 92751822

IUPAC(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
SMILESCOc1cc(OC)c(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C20H21ClN2O6S/c1-12-4-6-13(7-5-12)30(26,27)23-16(8-9-19(23)24)20(25)22-15-10-14(21)17(28-2)11-18(15)29-3/h4-7,10-11,16H,8-9H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyWHLOPUZWRCBIBJ-INIZCTEOSA-N
MW452.92 g/mol
LogP2.98
Rot. Bonds6

About (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide

(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 92751822) has the molecular formula C20H21ClN2O6S and a molecular weight of 452.92 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
PubChem CID92751822
Molecular FormulaC20H21ClN2O6S
Molecular Weight452.92 g/mol
Exact Mass452.08
IUPAC Name(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
SMILESCOc1cc(OC)c(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C20H21ClN2O6S/c1-12-4-6-13(7-5-12)30(26,27)23-16(8-9-19(23)24)20(25)22-15-10-14(21)17(28-2)11-18(15)29-3/h4-7,10-11,16H,8-9H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyWHLOPUZWRCBIBJ-INIZCTEOSA-N
XLogP2.98
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 2957869
(2R)-N-(2,5-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 92850386
(2R)-N-(3,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1093265
N-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 53087217
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 2212166
N-(2,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 53029582
(2R)-N-(3,4-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1294852
(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156324
(2S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 93072370
(2R)-N-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 92712425
2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate
CID 6987638
(2R)-N-cyclopropyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 27260603

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide (CID 92751822) is (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide is COc1cc(OC)c(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is WHLOPUZWRCBIBJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21ClN2O6S/c1-12-4-6-13(7-5-12)30(26,27)23-16(8-9-19(23)24)20(25)22-15-10-14(21)17(28-2)11-18(15)29-3/h4-7,10-11,16H,8-9H2,1-3H3,(H,22,25)/t16-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 452.92 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 92751822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).