2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide

C27H28BrN3O5S — CID 43896948

IUPAC2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(N3CCCC3=O)c2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C27H28BrN3O5S/c1-19-8-10-21(11-9-19)31(37(34,35)23-12-13-25(36-2)24(28)16-23)18-26(32)29-17-20-5-3-6-22(15-20)30-14-4-7-27(30)33/h3,5-6,8-13,15-16H,4,7,14,17-18H2,1-2H3,(H,29,32)
InChIKeyLPEFEWAWXGLEON-UHFFFAOYSA-N
MW586.51 g/mol
LogP4.40
Rot. Bonds9

About 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide (PubChem CID 43896948) has the molecular formula C27H28BrN3O5S and a molecular weight of 586.51 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
PubChem CID43896948
Molecular FormulaC27H28BrN3O5S
Molecular Weight586.51 g/mol
Exact Mass585.09
IUPAC Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(N3CCCC3=O)c2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C27H28BrN3O5S/c1-19-8-10-21(11-9-19)31(37(34,35)23-12-13-25(36-2)24(28)16-23)18-26(32)29-17-20-5-3-6-22(15-20)30-14-4-7-27(30)33/h3,5-6,8-13,15-16H,4,7,14,17-18H2,1-2H3,(H,29,32)
InChIKeyLPEFEWAWXGLEON-UHFFFAOYSA-N
XLogP4.40
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 43901371
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 43896431
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 43916325
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 53279100
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 30250515
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 30245238
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 30222191
N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 30302324
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 43892755
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 92676228
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 43909106
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1118204

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide (CID 43896948) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(N3CCCC3=O)c2)c2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide?
The InChIKey is LPEFEWAWXGLEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O5S/c1-19-8-10-21(11-9-19)31(37(34,35)23-12-13-25(36-2)24(28)16-23)18-26(32)29-17-20-5-3-6-22(15-20)30-14-4-7-27(30)33/h3,5-6,8-13,15-16H,4,7,14,17-18H2,1-2H3,(H,29,32).
What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide?
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide has a molecular weight of 586.51 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 43896948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).