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

C20H17NO4S — CID 11337592

IUPAC4-(6-benzyl-1,3-benzodioxol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2ccccc2)OCO3)cc1
InChIInChI=1S/C20H17NO4S/c21-26(22,23)17-8-6-15(7-9-17)18-12-20-19(24-13-25-20)11-16(18)10-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H2,21,22,23)
InChIKeyFVTGEGACMCKYGO-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.32
Rot. Bonds4

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

4-(6-benzyl-1,3-benzodioxol-5-yl)benzenesulfonamide (PubChem CID 11337592) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-(6-benzyl-1,3-benzodioxol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(6-benzyl-1,3-benzodioxol-5-yl)benzenesulfonamide
PubChem CID11337592
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name4-(6-benzyl-1,3-benzodioxol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2ccccc2)OCO3)cc1
InChIInChI=1S/C20H17NO4S/c21-26(22,23)17-8-6-15(7-9-17)18-12-20-19(24-13-25-20)11-16(18)10-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H2,21,22,23)
InChIKeyFVTGEGACMCKYGO-UHFFFAOYSA-N
XLogP3.32
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-benzyl-1,3-benzodioxol-5-yl)benzenesulfonamide?
The IUPAC name of 4-(6-benzyl-1,3-benzodioxol-5-yl)benzenesulfonamide (CID 11337592) is 4-(6-benzyl-1,3-benzodioxol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-(6-benzyl-1,3-benzodioxol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-(6-benzyl-1,3-benzodioxol-5-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2ccccc2)OCO3)cc1.
What is the InChIKey of 4-(6-benzyl-1,3-benzodioxol-5-yl)benzenesulfonamide?
The InChIKey is FVTGEGACMCKYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c21-26(22,23)17-8-6-15(7-9-17)18-12-20-19(24-13-25-20)11-16(18)10-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H2,21,22,23).
What are the key properties of 4-(6-benzyl-1,3-benzodioxol-5-yl)benzenesulfonamide?
4-(6-benzyl-1,3-benzodioxol-5-yl)benzenesulfonamide has a molecular weight of 367.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-benzyl-1,3-benzodioxol-5-yl)benzenesulfonamide is sourced from PubChem (CID 11337592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).