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

C20H16ClNO4S — CID 67654916

IUPAC2-[6-(4-chloro-3-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1cc(-c2cc3c(cc2-c2ccccc2S(N)(=O)=O)OCO3)ccc1Cl
InChIInChI=1S/C20H16ClNO4S/c1-12-8-13(6-7-17(12)21)15-9-18-19(26-11-25-18)10-16(15)14-4-2-3-5-20(14)27(22,23)24/h2-10H,11H2,1H3,(H2,22,23,24)
InChIKeyHULFPTHQAWBCAE-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.36
Rot. Bonds3

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

2-[6-(4-chloro-3-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 67654916) has the molecular formula C20H16ClNO4S and a molecular weight of 401.87 g/mol. Its IUPAC name is 2-[6-(4-chloro-3-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[6-(4-chloro-3-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID67654916
Molecular FormulaC20H16ClNO4S
Molecular Weight401.87 g/mol
Exact Mass401.05
IUPAC Name2-[6-(4-chloro-3-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1cc(-c2cc3c(cc2-c2ccccc2S(N)(=O)=O)OCO3)ccc1Cl
InChIInChI=1S/C20H16ClNO4S/c1-12-8-13(6-7-17(12)21)15-9-18-19(26-11-25-18)10-16(15)14-4-2-3-5-20(14)27(22,23)24/h2-10H,11H2,1H3,(H2,22,23,24)
InChIKeyHULFPTHQAWBCAE-UHFFFAOYSA-N
XLogP4.36
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chloro-3-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[6-(4-chloro-3-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 67654916) is 2-[6-(4-chloro-3-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[6-(4-chloro-3-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[6-(4-chloro-3-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is Cc1cc(-c2cc3c(cc2-c2ccccc2S(N)(=O)=O)OCO3)ccc1Cl.
What is the InChIKey of 2-[6-(4-chloro-3-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is HULFPTHQAWBCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4S/c1-12-8-13(6-7-17(12)21)15-9-18-19(26-11-25-18)10-16(15)14-4-2-3-5-20(14)27(22,23)24/h2-10H,11H2,1H3,(H2,22,23,24).
What are the key properties of 2-[6-(4-chloro-3-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
2-[6-(4-chloro-3-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 401.87 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chloro-3-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 67654916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).