1-N-methyl-4-N-[2-(4-methylanilino)phenyl]benzene-1,4-disulfonamide

C20H21N3O4S2 — CID 39977625

IUPAC1-N-methyl-4-N-[2-(4-methylanilino)phenyl]benzene-1,4-disulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2Nc2ccc(C)cc2)cc1
InChIInChI=1S/C20H21N3O4S2/c1-15-7-9-16(10-8-15)22-19-5-3-4-6-20(19)23-29(26,27)18-13-11-17(12-14-18)28(24,25)21-2/h3-14,21-23H,1-2H3
InChIKeyXVZKVOZNGFWRPK-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.45
Rot. Bonds7

About 1-N-methyl-4-N-[2-(4-methylanilino)phenyl]benzene-1,4-disulfonamide

1-N-methyl-4-N-[2-(4-methylanilino)phenyl]benzene-1,4-disulfonamide (PubChem CID 39977625) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-N-methyl-4-N-[2-(4-methylanilino)phenyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-methyl-4-N-[2-(4-methylanilino)phenyl]benzene-1,4-disulfonamide
PubChem CID39977625
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name1-N-methyl-4-N-[2-(4-methylanilino)phenyl]benzene-1,4-disulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2Nc2ccc(C)cc2)cc1
InChIInChI=1S/C20H21N3O4S2/c1-15-7-9-16(10-8-15)22-19-5-3-4-6-20(19)23-29(26,27)18-13-11-17(12-14-18)28(24,25)21-2/h3-14,21-23H,1-2H3
InChIKeyXVZKVOZNGFWRPK-UHFFFAOYSA-N
XLogP3.45
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate
CID 150106631
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-methylbenzenesulfonamide
CID 1318754
methyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate
CID 112988470
1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide
CID 49186392
4-methyl-N-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]diazenyl]phenyl]benzenesulfonamide
CID 102274853
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
1-(4-methoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 118386826
1-N-methyl-4-N-[4-(3-methylphenyl)phenyl]benzene-1,4-disulfonamide
CID 167965219
2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 18668318

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-N-[2-(4-methylanilino)phenyl]benzene-1,4-disulfonamide?
The IUPAC name of 1-N-methyl-4-N-[2-(4-methylanilino)phenyl]benzene-1,4-disulfonamide (CID 39977625) is 1-N-methyl-4-N-[2-(4-methylanilino)phenyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-methyl-4-N-[2-(4-methylanilino)phenyl]benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-methyl-4-N-[2-(4-methylanilino)phenyl]benzene-1,4-disulfonamide is CNS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2Nc2ccc(C)cc2)cc1.
What is the InChIKey of 1-N-methyl-4-N-[2-(4-methylanilino)phenyl]benzene-1,4-disulfonamide?
The InChIKey is XVZKVOZNGFWRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-15-7-9-16(10-8-15)22-19-5-3-4-6-20(19)23-29(26,27)18-13-11-17(12-14-18)28(24,25)21-2/h3-14,21-23H,1-2H3.
What are the key properties of 1-N-methyl-4-N-[2-(4-methylanilino)phenyl]benzene-1,4-disulfonamide?
1-N-methyl-4-N-[2-(4-methylanilino)phenyl]benzene-1,4-disulfonamide has a molecular weight of 431.54 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-N-[2-(4-methylanilino)phenyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 39977625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).