1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide

C14H16N2O4S2 — CID 49186392

IUPAC1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide
SMILESCNS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C14H16N2O4S2/c1-11-6-8-12(9-7-11)16-22(19,20)14-5-3-4-13(10-14)21(17,18)15-2/h3-10,15-16H,1-2H3
InChIKeyHZZISHDIIABTSR-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.70
Rot. Bonds5

About 1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide

1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide (PubChem CID 49186392) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide
PubChem CID49186392
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide
SMILESCNS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C14H16N2O4S2/c1-11-6-8-12(9-7-11)16-22(19,20)14-5-3-4-13(10-14)21(17,18)15-2/h3-10,15-16H,1-2H3
InChIKeyHZZISHDIIABTSR-UHFFFAOYSA-N
XLogP1.70
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 134103318
1-N-methyl-4-N-[4-(3-methylphenyl)phenyl]benzene-1,4-disulfonamide
CID 167965219
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
3-N-(3-fluorophenyl)-1-N-methylbenzene-1,3-disulfonamide
CID 49186407
N,3-dimethylbenzenesulfonamide;ethane
CID 143402177
N-(4-methylphenyl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 3284384
N-(4-chlorophenyl)-3-methylbenzenesulfonamide
CID 805135
N-[4-(4-hydroxyphenyl)phenyl]-3-methylbenzenesulfonamide
CID 53324532
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
3-methyl-N-[4-(3-methylanilino)phenyl]benzenesulfonamide
CID 112986000
4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 21052319

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide?
The IUPAC name of 1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide (CID 49186392) is 1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide.
What is the SMILES notation for 1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide?
The canonical SMILES for 1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide is CNS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of 1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide?
The InChIKey is HZZISHDIIABTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-11-6-8-12(9-7-11)16-22(19,20)14-5-3-4-13(10-14)21(17,18)15-2/h3-10,15-16H,1-2H3.
What are the key properties of 1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide?
1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide has a molecular weight of 340.43 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide is sourced from PubChem (CID 49186392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).