2-[6-(3,4-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide

C21H19NO4S — CID 67654177

IUPAC2-[6-(3,4-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc3c(cc2-c2ccccc2S(N)(=O)=O)OCO3)cc1C
InChIInChI=1S/C21H19NO4S/c1-13-7-8-15(9-14(13)2)17-10-19-20(26-12-25-19)11-18(17)16-5-3-4-6-21(16)27(22,23)24/h3-11H,12H2,1-2H3,(H2,22,23,24)
InChIKeyUGDWEFPLXFCOCW-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.01
Rot. Bonds3

About 2-[6-(3,4-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide

2-[6-(3,4-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 67654177) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[6-(3,4-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[6-(3,4-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID67654177
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name2-[6-(3,4-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc3c(cc2-c2ccccc2S(N)(=O)=O)OCO3)cc1C
InChIInChI=1S/C21H19NO4S/c1-13-7-8-15(9-14(13)2)17-10-19-20(26-12-25-19)11-18(17)16-5-3-4-6-21(16)27(22,23)24/h3-11H,12H2,1-2H3,(H2,22,23,24)
InChIKeyUGDWEFPLXFCOCW-UHFFFAOYSA-N
XLogP4.01
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[6-(3,4-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 67654177) is 2-[6-(3,4-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[6-(3,4-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[6-(3,4-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is Cc1ccc(-c2cc3c(cc2-c2ccccc2S(N)(=O)=O)OCO3)cc1C.
What is the InChIKey of 2-[6-(3,4-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is UGDWEFPLXFCOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-13-7-8-15(9-14(13)2)17-10-19-20(26-12-25-19)11-18(17)16-5-3-4-6-21(16)27(22,23)24/h3-11H,12H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[6-(3,4-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
2-[6-(3,4-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 381.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 67654177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).