4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide

C12H18N2O5S2 — CID 82729852

IUPAC4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide
SMILESCC1OCCC1N(C)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H18N2O5S2/c1-9-12(7-8-19-9)14(2)21(17,18)11-5-3-10(4-6-11)20(13,15)16/h3-6,9,12H,7-8H2,1-2H3,(H2,13,15,16)
InChIKeyXRSHIKXFVUSPLJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.13
Rot. Bonds4

About 4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide

4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide (PubChem CID 82729852) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide
PubChem CID82729852
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC Name4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide
SMILESCC1OCCC1N(C)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H18N2O5S2/c1-9-12(7-8-19-9)14(2)21(17,18)11-5-3-10(4-6-11)20(13,15)16/h3-6,9,12H,7-8H2,1-2H3,(H2,13,15,16)
InChIKeyXRSHIKXFVUSPLJ-UHFFFAOYSA-N
XLogP0.13
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide (CID 82729852) is 4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide is CC1OCCC1N(C)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide?
The InChIKey is XRSHIKXFVUSPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-9-12(7-8-19-9)14(2)21(17,18)11-5-3-10(4-6-11)20(13,15)16/h3-6,9,12H,7-8H2,1-2H3,(H2,13,15,16).
What are the key properties of 4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide?
4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide has a molecular weight of 334.42 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide is sourced from PubChem (CID 82729852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).