2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide

C27H32N2O6S — CID 46771368

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H32N2O6S/c1-18-13-19(2)15-22(14-18)29(36(31,32)24-11-12-25(34-5)26(16-24)35-6)17-27(30)28-20(3)21-7-9-23(33-4)10-8-21/h7-16,20H,17H2,1-6H3,(H,28,30)
InChIKeySMKPAJFMQWQRNH-UHFFFAOYSA-N
MW512.63 g/mol
LogP4.40
Rot. Bonds10

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 46771368) has the molecular formula C27H32N2O6S and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
PubChem CID46771368
Molecular FormulaC27H32N2O6S
Molecular Weight512.63 g/mol
Exact Mass512.20
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H32N2O6S/c1-18-13-19(2)15-22(14-18)29(36(31,32)24-11-12-25(34-5)26(16-24)35-6)17-27(30)28-20(3)21-7-9-23(33-4)10-8-21/h7-16,20H,17H2,1-6H3,(H,28,30)
InChIKeySMKPAJFMQWQRNH-UHFFFAOYSA-N
XLogP4.40
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 92681921
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94862246
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680076
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92647187
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92672635
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28546036
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94012475
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 2260743
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(1-phenylethyl)acetamide
CID 3136595
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43896720
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43886583
N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)-3,4-dimethoxybenzenesulfonamide
CID 39366683

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide (CID 46771368) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(C(C)NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is SMKPAJFMQWQRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6S/c1-18-13-19(2)15-22(14-18)29(36(31,32)24-11-12-25(34-5)26(16-24)35-6)17-27(30)28-20(3)21-7-9-23(33-4)10-8-21/h7-16,20H,17H2,1-6H3,(H,28,30).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 512.63 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 46771368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).