N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C22H22N2O6S2 — CID 1160898

IUPACN-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H22N2O6S2/c1-15-4-3-5-16(2)22(15)24-31(25,26)18-8-6-17(7-9-18)23-32(27,28)19-10-11-20-21(14-19)30-13-12-29-20/h3-11,14,23-24H,12-13H2,1-2H3
InChIKeyRKSIWXJBKKOWCF-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.68
Rot. Bonds6

About N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 1160898) has the molecular formula C22H22N2O6S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID1160898
Molecular FormulaC22H22N2O6S2
Molecular Weight474.56 g/mol
Exact Mass474.09
IUPAC NameN-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H22N2O6S2/c1-15-4-3-5-16(2)22(15)24-31(25,26)18-8-6-17(7-9-18)23-32(27,28)19-10-11-20-21(14-19)30-13-12-29-20/h3-11,14,23-24H,12-13H2,1-2H3
InChIKeyRKSIWXJBKKOWCF-UHFFFAOYSA-N
XLogP3.68
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 1160898) is N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is RKSIWXJBKKOWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S2/c1-15-4-3-5-16(2)22(15)24-31(25,26)18-8-6-17(7-9-18)23-32(27,28)19-10-11-20-21(14-19)30-13-12-29-20/h3-11,14,23-24H,12-13H2,1-2H3.
What are the key properties of N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 474.56 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 1160898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).