2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide

C27H31N3O6S — CID 126146243

IUPAC2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C27H31N3O6S/c1-19(2)17-28-27(32)22-12-8-9-13-23(22)29-26(31)18-30(37(33,34)21-10-6-5-7-11-21)20-14-15-24(35-3)25(16-20)36-4/h5-16,19H,17-18H2,1-4H3,(H,28,32)(H,29,31)
InChIKeyCEQBVTMZURRPCS-UHFFFAOYSA-N
MW525.63 g/mol
LogP3.92
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide

2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide (PubChem CID 126146243) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide
PubChem CID126146243
Molecular FormulaC27H31N3O6S
Molecular Weight525.63 g/mol
Exact Mass525.19
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C27H31N3O6S/c1-19(2)17-28-27(32)22-12-8-9-13-23(22)29-26(31)18-30(37(33,34)21-10-6-5-7-11-21)20-14-15-24(35-3)25(16-20)36-4/h5-16,19H,17-18H2,1-4H3,(H,28,32)(H,29,31)
InChIKeyCEQBVTMZURRPCS-UHFFFAOYSA-N
XLogP3.92
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[N-(benzenesulfonyl)anilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126145187
2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126145348
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126139167
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126118457
methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate
CID 126329816
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126149658
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-naphthalen-1-ylacetamide
CID 1099906
2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126123434
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-phenylacetamide
CID 998314
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[(2R)-2-phenylpropyl]acetamide
CID 125057558
2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126121089
2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126120794

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide (CID 126146243) is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide is COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide?
The InChIKey is CEQBVTMZURRPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-19(2)17-28-27(32)22-12-8-9-13-23(22)29-26(31)18-30(37(33,34)21-10-6-5-7-11-21)20-14-15-24(35-3)25(16-20)36-4/h5-16,19H,17-18H2,1-4H3,(H,28,32)(H,29,31).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide?
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide has a molecular weight of 525.63 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 126146243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).