4-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzene-1,4-disulfonamide

C14H17N3O6S3 — CID 18286970

IUPAC4-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzene-1,4-disulfonamide
SMILESCNS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)ccc1C
InChIInChI=1S/C14H17N3O6S3/c1-10-3-4-11(9-14(10)26(22,23)16-2)17-25(20,21)13-7-5-12(6-8-13)24(15,18)19/h3-9,16-17H,1-2H3,(H2,15,18,19)
InChIKeyCNXTVOYWEYMXFE-UHFFFAOYSA-N
MW419.51 g/mol
LogP0.35
Rot. Bonds6

About 4-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzene-1,4-disulfonamide

4-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzene-1,4-disulfonamide (PubChem CID 18286970) has the molecular formula C14H17N3O6S3 and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzene-1,4-disulfonamide
PubChem CID18286970
Molecular FormulaC14H17N3O6S3
Molecular Weight419.51 g/mol
Exact Mass419.03
IUPAC Name4-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzene-1,4-disulfonamide
SMILESCNS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)ccc1C
InChIInChI=1S/C14H17N3O6S3/c1-10-3-4-11(9-14(10)26(22,23)16-2)17-25(20,21)13-7-5-12(6-8-13)24(15,18)19/h3-9,16-17H,1-2H3,(H2,15,18,19)
InChIKeyCNXTVOYWEYMXFE-UHFFFAOYSA-N
XLogP0.35
TPSA152.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-ethylphenyl)sulfonylamino]-N,2-dimethylbenzenesulfonamide
CID 8519772
3-N,4-dimethylbenzene-1,3-disulfonamide
CID 43363677
5-[[4-[(2R)-butan-2-yl]phenyl]sulfonylamino]-N,2-dimethylbenzenesulfonamide
CID 8519720
5-[(4-cyclohexylphenyl)sulfonylamino]-N,2-dimethylbenzenesulfonamide
CID 8519759
4-N-(3,4-dimethylphenyl)-1-N-methylbenzene-1,4-disulfonamide
CID 46555814
5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide
CID 63664896
5-[(2-fluorophenyl)sulfonylamino]-N,2-dimethylbenzenesulfonamide
CID 8519696
N-(3-bromo-4-methylphenyl)-4-(methylamino)benzenesulfonamide
CID 63334960
4-tert-butyl-2,6-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 26951380
N-(4-methyl-3-sulfamoylphenyl)pyridine-3-sulfonamide
CID 61131422
5-(cyclopentylamino)-N,2-dimethylbenzenesulfonamide
CID 43717500
4-(benzenesulfonamido)-2-methylbenzenesulfonamide
CID 43246869

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzene-1,4-disulfonamide (CID 18286970) is 4-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzene-1,4-disulfonamide is CNS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)ccc1C.
What is the InChIKey of 4-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzene-1,4-disulfonamide?
The InChIKey is CNXTVOYWEYMXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6S3/c1-10-3-4-11(9-14(10)26(22,23)16-2)17-25(20,21)13-7-5-12(6-8-13)24(15,18)19/h3-9,16-17H,1-2H3,(H2,15,18,19).
What are the key properties of 4-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzene-1,4-disulfonamide?
4-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzene-1,4-disulfonamide has a molecular weight of 419.51 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 18286970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).