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

C21H24N2O5S — CID 95074323

IUPAC(2S)-1-(3,4-dimethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C21H24N2O5S/c1-14-8-9-17(12-15(14)2)29(26,27)23-18(10-11-20(23)24)21(25)22-13-16-6-4-5-7-19(16)28-3/h4-9,12,18H,10-11,13H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKeyWSVARPSBQGOMQH-SFHVURJKSA-N
MW416.50 g/mol
LogP2.31
Rot. Bonds6

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

(2S)-1-(3,4-dimethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 95074323) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (2S)-1-(3,4-dimethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,4-dimethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID95074323
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(2S)-1-(3,4-dimethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C21H24N2O5S/c1-14-8-9-17(12-15(14)2)29(26,27)23-18(10-11-20(23)24)21(25)22-13-16-6-4-5-7-19(16)28-3/h4-9,12,18H,10-11,13H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKeyWSVARPSBQGOMQH-SFHVURJKSA-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

1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 53029577
(2S)-1-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-oxopyrrolidine-2-carboxamide
CID 93059335
(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 93072389
N-(2,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 53029582
N-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 53087217
(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 95074305
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110373885
(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 30128088
1-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110374015
(2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30389661
(5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one
CID 93059372
(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 95074322

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dimethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,4-dimethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide (CID 95074323) is (2S)-1-(3,4-dimethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,4-dimethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,4-dimethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide is COc1ccccc1CNC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of (2S)-1-(3,4-dimethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is WSVARPSBQGOMQH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-14-8-9-17(12-15(14)2)29(26,27)23-18(10-11-20(23)24)21(25)22-13-16-6-4-5-7-19(16)28-3/h4-9,12,18H,10-11,13H2,1-3H3,(H,22,25)/t18-/m0/s1.
What are the key properties of (2S)-1-(3,4-dimethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-1-(3,4-dimethylphenyl)sulfonyl-N-[(2-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 (2S)-1-(3,4-dimethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 95074323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).