N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide

C17H18N2O6S — CID 1082964

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H18N2O6S/c1-19(26(21,22)14-6-4-13(23-2)5-7-14)10-17(20)18-12-3-8-15-16(9-12)25-11-24-15/h3-9H,10-11H2,1-2H3,(H,18,20)
InChIKeyRFBBOBSBWFQMJH-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.68
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide (PubChem CID 1082964) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
PubChem CID1082964
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H18N2O6S/c1-19(26(21,22)14-6-4-13(23-2)5-7-14)10-17(20)18-12-3-8-15-16(9-12)25-11-24-15/h3-9H,10-11H2,1-2H3,(H,18,20)
InChIKeyRFBBOBSBWFQMJH-UHFFFAOYSA-N
XLogP1.68
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide (CID 1082964) is N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide is COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide?
The InChIKey is RFBBOBSBWFQMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-19(26(21,22)14-6-4-13(23-2)5-7-14)10-17(20)18-12-3-8-15-16(9-12)25-11-24-15/h3-9H,10-11H2,1-2H3,(H,18,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide has a molecular weight of 378.41 g/mol, XLogP of 1.68, 6 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-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 1082964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).