N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide

C25H26N2O8S — CID 126392238

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H26N2O8S/c1-31-19-7-5-18(6-8-19)27(36(29,30)20-9-11-21(32-2)23(13-20)33-3)15-25(28)26-14-17-4-10-22-24(12-17)35-16-34-22/h4-13H,14-16H2,1-3H3,(H,26,28)
InChIKeyJKZTVUQLJNPDGD-UHFFFAOYSA-N
MW514.56 g/mol
LogP2.95
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide (PubChem CID 126392238) has the molecular formula C25H26N2O8S and a molecular weight of 514.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
PubChem CID126392238
Molecular FormulaC25H26N2O8S
Molecular Weight514.56 g/mol
Exact Mass514.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H26N2O8S/c1-31-19-7-5-18(6-8-19)27(36(29,30)20-9-11-21(32-2)23(13-20)33-3)15-25(28)26-14-17-4-10-22-24(12-17)35-16-34-22/h4-13H,14-16H2,1-3H3,(H,26,28)
InChIKeyJKZTVUQLJNPDGD-UHFFFAOYSA-N
XLogP2.95
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 126325883
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 30882836
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 92676228
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1118204
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide
CID 1091460
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 978493
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 53279863
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 30306922
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide
CID 1090564
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 30400747
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 99952343
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 126274709

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide (CID 126392238) is N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide is COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide?
The InChIKey is JKZTVUQLJNPDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O8S/c1-31-19-7-5-18(6-8-19)27(36(29,30)20-9-11-21(32-2)23(13-20)33-3)15-25(28)26-14-17-4-10-22-24(12-17)35-16-34-22/h4-13H,14-16H2,1-3H3,(H,26,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide has a molecular weight of 514.56 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide is sourced from PubChem (CID 126392238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).