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

C24H24ClFN2O5S — CID 92684925

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C24H24ClFN2O5S/c1-27(15-17-9-12-22(32-2)23(13-17)33-3)24(29)16-28(18-10-11-21(26)20(25)14-18)34(30,31)19-7-5-4-6-8-19/h4-14H,15-16H2,1-3H3
InChIKeyLAAUDYNEOUXYQD-UHFFFAOYSA-N
MW506.98 g/mol
LogP4.35
Rot. Bonds9

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

2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide (PubChem CID 92684925) has the molecular formula C24H24ClFN2O5S and a molecular weight of 506.98 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
PubChem CID92684925
Molecular FormulaC24H24ClFN2O5S
Molecular Weight506.98 g/mol
Exact Mass506.11
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C24H24ClFN2O5S/c1-27(15-17-9-12-22(32-2)23(13-17)33-3)24(29)16-28(18-10-11-21(26)20(25)14-18)34(30,31)19-7-5-4-6-8-19/h4-14H,15-16H2,1-3H3
InChIKeyLAAUDYNEOUXYQD-UHFFFAOYSA-N
XLogP4.35
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.98
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28577306
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 46764440
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 99956830
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 30380361
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 99956197
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 46771921
N-[(4-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 46021895
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92673919
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 46763702
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 30304869
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-benzyl-N-methylacetamide
CID 30170212
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 92675301

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide (CID 92684925) is 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide is COc1ccc(CN(C)C(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is LAAUDYNEOUXYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O5S/c1-27(15-17-9-12-22(32-2)23(13-17)33-3)24(29)16-28(18-10-11-21(26)20(25)14-18)34(30,31)19-7-5-4-6-8-19/h4-14H,15-16H2,1-3H3.
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 506.98 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 92684925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).