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

C15H18N2O4S2 — CID 17410036

IUPAC4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide
SMILESCc1ccccc1CN(C)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H18N2O4S2/c1-12-5-3-4-6-13(12)11-17(2)23(20,21)15-9-7-14(8-10-15)22(16,18)19/h3-10H,11H2,1-2H3,(H2,16,18,19)
InChIKeyHPKSDPHKAXKZPL-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.46
Rot. Bonds5

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

4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide (PubChem CID 17410036) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide
PubChem CID17410036
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Name4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide
SMILESCc1ccccc1CN(C)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H18N2O4S2/c1-12-5-3-4-6-13(12)11-17(2)23(20,21)15-9-7-14(8-10-15)22(16,18)19/h3-10H,11H2,1-2H3,(H2,16,18,19)
InChIKeyHPKSDPHKAXKZPL-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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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide (CID 17410036) is 4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide is Cc1ccccc1CN(C)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide?
The InChIKey is HPKSDPHKAXKZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-12-5-3-4-6-13(12)11-17(2)23(20,21)15-9-7-14(8-10-15)22(16,18)19/h3-10H,11H2,1-2H3,(H2,16,18,19).
What are the key properties of 4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide?
4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-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 4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 17410036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).