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

C15H13NO5S — CID 2486492

IUPAC4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H13NO5S/c1-10(17)11-2-5-13(6-3-11)22(18,19)16-12-4-7-14-15(8-12)21-9-20-14/h2-8,16H,9H2,1H3
InChIKeyCQZRYOJICBDLFN-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.42
Rot. Bonds4

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

4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide (PubChem CID 2486492) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide
PubChem CID2486492
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H13NO5S/c1-10(17)11-2-5-13(6-3-11)22(18,19)16-12-4-7-14-15(8-12)21-9-20-14/h2-8,16H,9H2,1H3
InChIKeyCQZRYOJICBDLFN-UHFFFAOYSA-N
XLogP2.42
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-Dihydro-benzo[1,4]dioxin-6-ylsulfamoyl)-benzoic acid
CID 861493
(E)-3-[3-(Benzo[1,3]dioxol-5-ylsulfamoyl)-4-methoxy-phenyl]-acrylic acid
CID 1325325
3-((1,3-Dioxaindan-5-yl)sulfamoyl)benzoic acid
CID 2161805
Benzene-1,4-disulfonic acid 1-[(6-acetyl-benzo[1,3]dioxol-5-yl)-amide] 4-diethylamide
CID 654034
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide
CID 858777
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide
CID 858780
N-(1,3-benzodioxol-5-yl)-3-(diethylsulfamoyl)benzamide
CID 1087778
N-Benzo[1,3]dioxol-5-yl-3-(4-isopropylsulfamoyl-phenyl)-propionamide
CID 1090448
N-(1,3-benzodioxol-5-yl)-3-[4-(tert-butylsulfamoyl)phenyl]propanamide
CID 1090604
N-1,3-benzodioxol-5-yl-3-{4-[(isobutylamino)sulfonyl]phenyl}propanamide
CID 2200896
N-(1,3-benzodioxol-5-yl)-3-(dipropylsulfamoyl)benzamide
CID 2582397
N-(1,3-benzodioxol-5-yl)-4-[(tetrahydrofuran-2-ylmethyl)sulfamoyl]benzamide
CID 2946020

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide?
The IUPAC name of 4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide (CID 2486492) is 4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide?
The InChIKey is CQZRYOJICBDLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-10(17)11-2-5-13(6-3-11)22(18,19)16-12-4-7-14-15(8-12)21-9-20-14/h2-8,16H,9H2,1H3.
What are the key properties of 4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide?
4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide has a molecular weight of 319.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide is sourced from PubChem (CID 2486492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).