4-acetyl-N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide

C17H15NO6S — CID 2649934

IUPAC4-acetyl-N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIInChI=1S/C17H15NO6S/c1-10(19)12-3-5-13(6-4-12)25(21,22)18-15-8-17-16(23-9-24-17)7-14(15)11(2)20/h3-8,18H,9H2,1-2H3
InChIKeyPBBSCMZPVJUWKD-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.62
Rot. Bonds5

About 4-acetyl-N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide

4-acetyl-N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide (PubChem CID 2649934) has the molecular formula C17H15NO6S and a molecular weight of 361.38 g/mol. Its IUPAC name is 4-acetyl-N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide
PubChem CID2649934
Molecular FormulaC17H15NO6S
Molecular Weight361.38 g/mol
Exact Mass361.06
IUPAC Name4-acetyl-N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIInChI=1S/C17H15NO6S/c1-10(19)12-3-5-13(6-4-12)25(21,22)18-15-8-17-16(23-9-24-17)7-14(15)11(2)20/h3-8,18H,9H2,1-2H3
InChIKeyPBBSCMZPVJUWKD-UHFFFAOYSA-N
XLogP2.62
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide?
The IUPAC name of 4-acetyl-N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide (CID 2649934) is 4-acetyl-N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1.
What is the InChIKey of 4-acetyl-N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide?
The InChIKey is PBBSCMZPVJUWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6S/c1-10(19)12-3-5-13(6-4-12)25(21,22)18-15-8-17-16(23-9-24-17)7-14(15)11(2)20/h3-8,18H,9H2,1-2H3.
What are the key properties of 4-acetyl-N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide?
4-acetyl-N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide has a molecular weight of 361.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide is sourced from PubChem (CID 2649934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).