N-(2,4-dimethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide

C21H22N2O6S3 — CID 2226199

IUPACN-(2,4-dimethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)cc3)cc2)c(OC)c1
InChIInChI=1S/C21H22N2O6S3/c1-28-16-6-13-20(21(14-16)29-2)23-32(26,27)18-9-4-15(5-10-18)22-31(24,25)19-11-7-17(30-3)8-12-19/h4-14,22-23H,1-3H3
InChIKeyVRVJULBMUYSADR-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.03
Rot. Bonds9

About N-(2,4-dimethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide

N-(2,4-dimethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide (PubChem CID 2226199) has the molecular formula C21H22N2O6S3 and a molecular weight of 494.62 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
PubChem CID2226199
Molecular FormulaC21H22N2O6S3
Molecular Weight494.62 g/mol
Exact Mass494.06
IUPAC NameN-(2,4-dimethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)cc3)cc2)c(OC)c1
InChIInChI=1S/C21H22N2O6S3/c1-28-16-6-13-20(21(14-16)29-2)23-32(26,27)18-9-4-15(5-10-18)22-31(24,25)19-11-7-17(30-3)8-12-19/h4-14,22-23H,1-3H3
InChIKeyVRVJULBMUYSADR-UHFFFAOYSA-N
XLogP4.03
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-{4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl}acetamide
CID 1118248
N-(4-methoxyphenyl)-4-(methylthio)benzenesulfonamide
CID 973953
N-(2,4-dimethoxyphenyl)thiophene-2-sulfonamide
CID 765893
3-methoxy-N-[4-(3-methoxyphenoxy)phenyl]benzenesulfonamide
CID 134138057
N-[4-(3-methoxyphenoxy)phenyl]benzenesulfonamide
CID 134156383
N-[2-(3-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
CID 166626417
N-[2-(3-fluoro-5-methoxyphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
CID 166635866
N-(2,4-dimethoxyphenyl)-4-(methylthio)benzenesulfonamide
CID 967326
N-(4-ethoxyphenyl)-4-[[4-(methylthio)phenyl]sulfonylamino]benzenesulfonamide
CID 2227768
N-{4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl}thiophene-2-sulfonamide
CID 2174592
4-amino-N-(2,4-dimethoxyphenyl)benzene-1-sulfonamide
CID 17608905
N-(4-methylsulfonyl-2-phenoxyphenyl)benzenesulfonamide
CID 166626696

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide (CID 2226199) is N-(2,4-dimethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)cc3)cc2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is VRVJULBMUYSADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S3/c1-28-16-6-13-20(21(14-16)29-2)23-32(26,27)18-9-4-15(5-10-18)22-31(24,25)19-11-7-17(30-3)8-12-19/h4-14,22-23H,1-3H3.
What are the key properties of N-(2,4-dimethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide?
N-(2,4-dimethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 494.62 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 2226199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).