2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide

C25H27ClN2O5S — CID 46764440

IUPAC2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C25H27ClN2O5S/c1-18-10-12-20(26)15-22(18)28(34(30,31)21-8-6-5-7-9-21)17-25(29)27(2)16-19-11-13-23(32-3)24(14-19)33-4/h5-15H,16-17H2,1-4H3
InChIKeyAXXFEUYSTNKIKF-UHFFFAOYSA-N
MW503.02 g/mol
LogP4.52
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide

2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide (PubChem CID 46764440) has the molecular formula C25H27ClN2O5S and a molecular weight of 503.02 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
PubChem CID46764440
Molecular FormulaC25H27ClN2O5S
Molecular Weight503.02 g/mol
Exact Mass502.13
IUPAC Name2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C25H27ClN2O5S/c1-18-10-12-20(26)15-22(18)28(34(30,31)21-8-6-5-7-9-21)17-25(29)27(2)16-19-11-13-23(32-3)24(14-19)33-4/h5-15H,16-17H2,1-4H3
InChIKeyAXXFEUYSTNKIKF-UHFFFAOYSA-N
XLogP4.52
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.02
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 30304869
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 92684925
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 43875506
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 43877159
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 28633355
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 94864600
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid
CID 872896
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[5-chloro-2-(2-methoxyphenoxy)phenyl]acetamide
CID 43893000
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetamide
CID 1102414
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 99956830
2-(2-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 92672008
N-benzyl-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 30172216

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide (CID 46764440) is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide is COc1ccc(CN(C)C(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is AXXFEUYSTNKIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O5S/c1-18-10-12-20(26)15-22(18)28(34(30,31)21-8-6-5-7-9-21)17-25(29)27(2)16-19-11-13-23(32-3)24(14-19)33-4/h5-15H,16-17H2,1-4H3.
What are the key properties of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide?
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 503.02 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 46764440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).