N-[6-(3,5-dichloro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide

C20H15Cl2NO4S — CID 23217144

IUPACN-[6-(3,5-dichloro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2)OCO3)cc1Cl
InChIInChI=1S/C20H15Cl2NO4S/c1-12-16(21)7-13(8-17(12)22)15-9-19-20(27-11-26-19)10-18(15)23-28(24,25)14-5-3-2-4-6-14/h2-10,23H,11H2,1H3
InChIKeyCLTYYCCVWNHOFP-UHFFFAOYSA-N
MW436.32 g/mol
LogP5.50
Rot. Bonds4

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

N-[6-(3,5-dichloro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23217144) has the molecular formula C20H15Cl2NO4S and a molecular weight of 436.32 g/mol. Its IUPAC name is N-[6-(3,5-dichloro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-(3,5-dichloro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23217144
Molecular FormulaC20H15Cl2NO4S
Molecular Weight436.32 g/mol
Exact Mass435.01
IUPAC NameN-[6-(3,5-dichloro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2)OCO3)cc1Cl
InChIInChI=1S/C20H15Cl2NO4S/c1-12-16(21)7-13(8-17(12)22)15-9-19-20(27-11-26-19)10-18(15)23-28(24,25)14-5-3-2-4-6-14/h2-10,23H,11H2,1H3
InChIKeyCLTYYCCVWNHOFP-UHFFFAOYSA-N
XLogP5.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.32
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23217121
N-[6-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23217134
N-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23217173
N-[6-(4-chloro-3,5-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23217182
N-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23217217
N-[6-(3,4,5-trifluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23217219
N-[6-(4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23217258
N-[6-[3,5-dimethyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23217288
N-[6-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23217330
N-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23217336
N-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23217338
N-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23217348

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,5-dichloro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of N-[6-(3,5-dichloro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23217144) is N-[6-(3,5-dichloro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[6-(3,5-dichloro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[6-(3,5-dichloro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is Cc1c(Cl)cc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2)OCO3)cc1Cl.
What is the InChIKey of N-[6-(3,5-dichloro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is CLTYYCCVWNHOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2NO4S/c1-12-16(21)7-13(8-17(12)22)15-9-19-20(27-11-26-19)10-18(15)23-28(24,25)14-5-3-2-4-6-14/h2-10,23H,11H2,1H3.
What are the key properties of N-[6-(3,5-dichloro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
N-[6-(3,5-dichloro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 436.32 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,5-dichloro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23217144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).