N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzamide

C29H26N2O6S — CID 126307592

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C29H26N2O6S/c1-35-23-12-14-24(15-13-23)38(33,34)31(19-21-7-3-2-4-8-21)26-10-6-5-9-25(26)29(32)30-18-22-11-16-27-28(17-22)37-20-36-27/h2-17H,18-20H2,1H3,(H,30,32)
InChIKeyFRAFHJLMSHRYBW-UHFFFAOYSA-N
MW530.60 g/mol
LogP4.75
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 126307592) has the molecular formula C29H26N2O6S and a molecular weight of 530.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzamide
PubChem CID126307592
Molecular FormulaC29H26N2O6S
Molecular Weight530.60 g/mol
Exact Mass530.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C29H26N2O6S/c1-35-23-12-14-24(15-13-23)38(33,34)31(19-21-7-3-2-4-8-21)26-10-6-5-9-25(26)29(32)30-18-22-11-16-27-28(17-22)37-20-36-27/h2-17H,18-20H2,1H3,(H,30,32)
InChIKeyFRAFHJLMSHRYBW-UHFFFAOYSA-N
XLogP4.75
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(3-ethoxyphenyl)methyl]benzamide
CID 99940224
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-propylbenzamide
CID 2194165
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 100575682
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 43907685
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
CID 30151119
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 30882836
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(2-phenylpropyl)benzamide
CID 133185362
2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate
CID 6968685
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)sulfonyl-methylamino]thiophene-2-carboxamide
CID 46391702
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(1-phenylpropyl)benzamide
CID 43876399
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(3-methylphenyl)benzamide
CID 2262005
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 126325883

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzamide (CID 126307592) is N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzamide is COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzamide?
The InChIKey is FRAFHJLMSHRYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6S/c1-35-23-12-14-24(15-13-23)38(33,34)31(19-21-7-3-2-4-8-21)26-10-6-5-9-25(26)29(32)30-18-22-11-16-27-28(17-22)37-20-36-27/h2-17H,18-20H2,1H3,(H,30,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 530.60 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 126307592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).