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

C22H21NO6S — CID 23217320

IUPACN-[6-(3,5-dimethoxy-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCOc1cc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2)OCO3)cc(OC)c1C
InChIInChI=1S/C22H21NO6S/c1-14-19(26-2)9-15(10-20(14)27-3)17-11-21-22(29-13-28-21)12-18(17)23-30(24,25)16-7-5-4-6-8-16/h4-12,23H,13H2,1-3H3
InChIKeyDXWVRFZSYCWFLK-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.21
Rot. Bonds6

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

N-[6-(3,5-dimethoxy-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23217320) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[6-(3,5-dimethoxy-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-(3,5-dimethoxy-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23217320
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC NameN-[6-(3,5-dimethoxy-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCOc1cc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2)OCO3)cc(OC)c1C
InChIInChI=1S/C22H21NO6S/c1-14-19(26-2)9-15(10-20(14)27-3)17-11-21-22(29-13-28-21)12-18(17)23-30(24,25)16-7-5-4-6-8-16/h4-12,23H,13H2,1-3H3
InChIKeyDXWVRFZSYCWFLK-UHFFFAOYSA-N
XLogP4.21
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(3,5-dichloro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23217144
N-[2-(3,4-dimethoxyphenyl)-4,5-difluorophenyl]benzenesulfonamide
CID 23217148
N-(2-amino-4,5-dimethoxyphenyl)benzenesulfonamide
CID 43550840
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)benzenesulfonamide
CID 17477626
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 43550629
3-methyl-N-[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 69212590
[4-(benzenesulfonamido)-3-methoxyphenyl] thiocyanate
CID 17324398
N-[4,5-difluoro-2-(4-methoxyphenyl)phenyl]benzenesulfonamide
CID 67653567
N-(5-methoxy-2-phenylphenyl)-4-methylbenzenesulfonamide
CID 169370137
N-(4-chloro-2,5-dimethoxyphenyl)benzenesulfonamide
CID 710996
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CID 3701047
N-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 16836899

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,5-dimethoxy-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of N-[6-(3,5-dimethoxy-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23217320) is N-[6-(3,5-dimethoxy-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[6-(3,5-dimethoxy-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[6-(3,5-dimethoxy-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is COc1cc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2)OCO3)cc(OC)c1C.
What is the InChIKey of N-[6-(3,5-dimethoxy-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is DXWVRFZSYCWFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-14-19(26-2)9-15(10-20(14)27-3)17-11-21-22(29-13-28-21)12-18(17)23-30(24,25)16-7-5-4-6-8-16/h4-12,23H,13H2,1-3H3.
What are the key properties of N-[6-(3,5-dimethoxy-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
N-[6-(3,5-dimethoxy-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 427.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,5-dimethoxy-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23217320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).