3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide

C15H18N2O4S2 — CID 31070038

IUPAC3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide
SMILESCc1ccccc1CN(C)S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C15H18N2O4S2/c1-12-6-3-4-7-13(12)11-17(2)23(20,21)15-9-5-8-14(10-15)22(16,18)19/h3-10H,11H2,1-2H3,(H2,16,18,19)
InChIKeyBBTVCYJGERSWBY-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.46
Rot. Bonds5

About 3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide

3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide (PubChem CID 31070038) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide
PubChem CID31070038
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Name3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide
SMILESCc1ccccc1CN(C)S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C15H18N2O4S2/c1-12-6-3-4-7-13(12)11-17(2)23(20,21)15-9-5-8-14(10-15)22(16,18)19/h3-10H,11H2,1-2H3,(H2,16,18,19)
InChIKeyBBTVCYJGERSWBY-UHFFFAOYSA-N
XLogP1.46
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide
CID 17410036
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 4796698
3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 115328805
N,N-dimethyl-3-[methyl-[(2-methylphenyl)methyl]sulfamoyl]benzamide
CID 87024621
3-N-[[4-(dimethylamino)phenyl]methyl]-3-N-methylbenzene-1,3-disulfonamide
CID 30288352
2,5-dibromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 30328697
3-amino-N-[(2-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105167
N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 7891521
3-amino-N-ethyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 43587315
4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43578503
(3S)-N,3-dimethyl-N-[(2-methylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9187654
benzene-1,3-disulfonamide
CID 3090044

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide?
The IUPAC name of 3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide (CID 31070038) is 3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide is Cc1ccccc1CN(C)S(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide?
The InChIKey is BBTVCYJGERSWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-12-6-3-4-7-13(12)11-17(2)23(20,21)15-9-5-8-14(10-15)22(16,18)19/h3-10H,11H2,1-2H3,(H2,16,18,19).
What are the key properties of 3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide?
3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide has a molecular weight of 354.45 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide is sourced from PubChem (CID 31070038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).