2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide

C28H30ClN3O4S — CID 43894826

IUPAC2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCCC3=O)c2)c2ccc(Cl)cc2C)cc1
InChIInChI=1S/C28H30ClN3O4S/c1-20-8-11-25(12-9-20)37(35,36)32(26-13-10-24(29)15-21(26)2)19-27(33)30-17-22-5-3-6-23(16-22)18-31-14-4-7-28(31)34/h3,5-6,8-13,15-16H,4,7,14,17-19H2,1-2H3,(H,30,33)
InChIKeyDWJYBASRJDURBD-UHFFFAOYSA-N
MW540.09 g/mol
LogP4.59
Rot. Bonds9

About 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide

2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide (PubChem CID 43894826) has the molecular formula C28H30ClN3O4S and a molecular weight of 540.09 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
PubChem CID43894826
Molecular FormulaC28H30ClN3O4S
Molecular Weight540.09 g/mol
Exact Mass539.16
IUPAC Name2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCCC3=O)c2)c2ccc(Cl)cc2C)cc1
InChIInChI=1S/C28H30ClN3O4S/c1-20-8-11-25(12-9-20)37(35,36)32(26-13-10-24(29)15-21(26)2)19-27(33)30-17-22-5-3-6-23(16-22)18-31-14-4-7-28(31)34/h3,5-6,8-13,15-16H,4,7,14,17-19H2,1-2H3,(H,30,33)
InChIKeyDWJYBASRJDURBD-UHFFFAOYSA-N
XLogP4.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.09
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30213124
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30222894
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30200577
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30215841
2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30243207
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 43896431
2-[N-(benzenesulfonyl)anilino]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30174183
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30302333
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30218577
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30175293
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30223699
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 43894476

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
The IUPAC name of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide (CID 43894826) is 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCCC3=O)c2)c2ccc(Cl)cc2C)cc1.
What is the InChIKey of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
The InChIKey is DWJYBASRJDURBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4S/c1-20-8-11-25(12-9-20)37(35,36)32(26-13-10-24(29)15-21(26)2)19-27(33)30-17-22-5-3-6-23(16-22)18-31-14-4-7-28(31)34/h3,5-6,8-13,15-16H,4,7,14,17-19H2,1-2H3,(H,30,33).
What are the key properties of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide has a molecular weight of 540.09 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 43894826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).