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

C20H15Cl2NO5S — CID 67654511

IUPAC2-[6-(3,5-dichloro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCOc1c(Cl)cc(-c2cc3c(cc2-c2ccccc2S(N)(=O)=O)OCO3)cc1Cl
InChIInChI=1S/C20H15Cl2NO5S/c1-26-20-15(21)6-11(7-16(20)22)13-8-17-18(28-10-27-17)9-14(13)12-4-2-3-5-19(12)29(23,24)25/h2-9H,10H2,1H3,(H2,23,24,25)
InChIKeyGVUQVVOSGIZPJI-UHFFFAOYSA-N
MW452.32 g/mol
LogP4.71
Rot. Bonds4

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

2-[6-(3,5-dichloro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 67654511) has the molecular formula C20H15Cl2NO5S and a molecular weight of 452.32 g/mol. Its IUPAC name is 2-[6-(3,5-dichloro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[6-(3,5-dichloro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID67654511
Molecular FormulaC20H15Cl2NO5S
Molecular Weight452.32 g/mol
Exact Mass451.00
IUPAC Name2-[6-(3,5-dichloro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCOc1c(Cl)cc(-c2cc3c(cc2-c2ccccc2S(N)(=O)=O)OCO3)cc1Cl
InChIInChI=1S/C20H15Cl2NO5S/c1-26-20-15(21)6-11(7-16(20)22)13-8-17-18(28-10-27-17)9-14(13)12-4-2-3-5-19(12)29(23,24)25/h2-9H,10H2,1H3,(H2,23,24,25)
InChIKeyGVUQVVOSGIZPJI-UHFFFAOYSA-N
XLogP4.71
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-Chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
CID 11246599
5-(3-Chloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
CID 23451034
4-[6-[3-Chloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23451052
4-[6-(3,5-Dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23451053
4-[6-(3-Chloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23451071
4-[6-[3,5-Dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23451124
4-[6-(4-Chloro-3-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23451371
5-(3,5-Dichloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
CID 23451391
4-[6-(4-Chloro-3,5-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23451413
2-[6-(3,5-Dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 67653289
2-[6-[3,5-Dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 67653297
2-[6-(4-Fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 67653306

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dichloro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[6-(3,5-dichloro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 67654511) is 2-[6-(3,5-dichloro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[6-(3,5-dichloro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[6-(3,5-dichloro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is COc1c(Cl)cc(-c2cc3c(cc2-c2ccccc2S(N)(=O)=O)OCO3)cc1Cl.
What is the InChIKey of 2-[6-(3,5-dichloro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is GVUQVVOSGIZPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2NO5S/c1-26-20-15(21)6-11(7-16(20)22)13-8-17-18(28-10-27-17)9-14(13)12-4-2-3-5-19(12)29(23,24)25/h2-9H,10H2,1H3,(H2,23,24,25).
What are the key properties of 2-[6-(3,5-dichloro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
2-[6-(3,5-dichloro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 452.32 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-dichloro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 67654511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).