N-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide

C20H21ClN2O5S — CID 53087217

IUPACN-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)c(C)c2)cc1Cl
InChIInChI=1S/C20H21ClN2O5S/c1-12-4-6-15(10-13(12)2)29(26,27)23-17(7-9-19(23)24)20(25)22-14-5-8-18(28-3)16(21)11-14/h4-6,8,10-11,17H,7,9H2,1-3H3,(H,22,25)
InChIKeyPTQNEGWNYGOXSZ-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.28
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide

N-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 53087217) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
PubChem CID53087217
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC NameN-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)c(C)c2)cc1Cl
InChIInChI=1S/C20H21ClN2O5S/c1-12-4-6-15(10-13(12)2)29(26,27)23-17(7-9-19(23)24)20(25)22-14-5-8-18(28-3)16(21)11-14/h4-6,8,10-11,17H,7,9H2,1-3H3,(H,22,25)
InChIKeyPTQNEGWNYGOXSZ-UHFFFAOYSA-N
XLogP3.28
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3,4-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1294852
N-(2,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 53029582
(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 92751822
(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 95074322
(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 93072389
(2S)-1-(3,4-dimethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 95074323
(2S)-N-(3-fluoro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 93072342
(2R)-N-(3,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1093265
(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 95074305
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302602
1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 46482849
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide (CID 53087217) is N-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide is COc1ccc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)c(C)c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is PTQNEGWNYGOXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c1-12-4-6-15(10-13(12)2)29(26,27)23-17(7-9-19(23)24)20(25)22-14-5-8-18(28-3)16(21)11-14/h4-6,8,10-11,17H,7,9H2,1-3H3,(H,22,25).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide?
N-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 436.92 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 53087217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).