1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide

C21H24N2O5S — CID 53029577

IUPAC1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H24N2O5S/c1-14-4-9-18(12-15(14)2)29(26,27)23-19(10-11-20(23)24)21(25)22-13-16-5-7-17(28-3)8-6-16/h4-9,12,19H,10-11,13H2,1-3H3,(H,22,25)
InChIKeyOWCUAFMSPCTIIR-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.31
Rot. Bonds6

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

1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 53029577) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID53029577
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H24N2O5S/c1-14-4-9-18(12-15(14)2)29(26,27)23-19(10-11-20(23)24)21(25)22-13-16-5-7-17(28-3)8-6-16/h4-9,12,19H,10-11,13H2,1-3H3,(H,22,25)
InChIKeyOWCUAFMSPCTIIR-UHFFFAOYSA-N
XLogP2.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(3,4-dimethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 95074323
(2S)-1-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-oxopyrrolidine-2-carboxamide
CID 93059335
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 17358775
(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 95074305
N-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 53087217
(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 93072389
N-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 2957869
(2R)-N-(3,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1093265
(2R)-N-(3,4-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1294852
(2S)-N-benzyl-1-(3,4-dimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286168
(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 95074322
(2S)-1-(4-methoxyphenyl)sulfonyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 42121488

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide (CID 53029577) is 1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide is COc1ccc(CNC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is OWCUAFMSPCTIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-14-4-9-18(12-15(14)2)29(26,27)23-19(10-11-20(23)24)21(25)22-13-16-5-7-17(28-3)8-6-16/h4-9,12,19H,10-11,13H2,1-3H3,(H,22,25).
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 53029577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).