4-(1,3-benzodioxol-5-yl)benzenesulfonamide

C13H11NO4S — CID 127025295

IUPAC4-(1,3-benzodioxol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C13H11NO4S/c14-19(15,16)11-4-1-9(2-5-11)10-3-6-12-13(7-10)18-8-17-12/h1-7H,8H2,(H2,14,15,16)
InChIKeyLXRKXXNMJMUGLG-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.73
Rot. Bonds2

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

4-(1,3-benzodioxol-5-yl)benzenesulfonamide (PubChem CID 127025295) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)benzenesulfonamide
PubChem CID127025295
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name4-(1,3-benzodioxol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C13H11NO4S/c14-19(15,16)11-4-1-9(2-5-11)10-3-6-12-13(7-10)18-8-17-12/h1-7H,8H2,(H2,14,15,16)
InChIKeyLXRKXXNMJMUGLG-UHFFFAOYSA-N
XLogP1.73
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2''-Benzo[1,3]dioxol-5-yl-4'',5''-difluoro-biphenyl-4-sulfonic acid amide
CID 10524370
N-(1,3-benzodioxol-5-ylmethyl)-4-isopropylbenzenesulfonamide
CID 802230
N'-[(1Z)-1-(1,3-benzodioxol-5-yl)ethylidene]-2,4-dimethylbenzenesulfonohydrazide
CID 25237532
5-Cyclohexylidenemethyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10133748
5-Cycloheptylidenemethyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10221647
5-[4,5-Difluoro-2-[4-(methylsulfonyl)phenyl]phenyl]-1,3-benzodioxole
CID 10500466
5-[6-(4-Methanesulfonyl-phenyl)-spiro[2.4]hept-5-en-5-yl]-benzo[1,3]dioxole
CID 10619035
4-(2-Benzo[1,3]dioxol-5-yl-cyclopent-1-enyl)-benzenesulfonamide
CID 10665073
5-[2-(4-Methanesulfonyl-phenyl)-cyclopent-1-enyl]-benzo[1,3]dioxole
CID 10712340
5-(4-Fluoro-phenyl)-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10761664
N'-[(1E)-1-(1,3-benzodioxol-5-yl)ethylidene]benzenesulfonohydrazide
CID 9634492
4-(6-Benzyl-benzo[1,3]dioxol-5-yl)-benzenesulfonamide
CID 11337592

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)benzenesulfonamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)benzenesulfonamide (CID 127025295) is 4-(1,3-benzodioxol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)benzenesulfonamide?
The InChIKey is LXRKXXNMJMUGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c14-19(15,16)11-4-1-9(2-5-11)10-3-6-12-13(7-10)18-8-17-12/h1-7H,8H2,(H2,14,15,16).
What are the key properties of 4-(1,3-benzodioxol-5-yl)benzenesulfonamide?
4-(1,3-benzodioxol-5-yl)benzenesulfonamide has a molecular weight of 277.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)benzenesulfonamide is sourced from PubChem (CID 127025295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).