3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide

C13H14N2O4S2 — CID 2813174

IUPAC3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C13H14N2O4S2/c1-10-5-7-12(8-6-10)21(18,19)15-11-3-2-4-13(9-11)20(14,16)17/h2-9,15H,1H3,(H2,14,16,17)
InChIKeyLRSKIZXPPAUVOM-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.44
Rot. Bonds4

About 3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide

3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide (PubChem CID 2813174) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide
PubChem CID2813174
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C13H14N2O4S2/c1-10-5-7-12(8-6-10)21(18,19)15-11-3-2-4-13(9-11)20(14,16)17/h2-9,15H,1H3,(H2,14,16,17)
InChIKeyLRSKIZXPPAUVOM-UHFFFAOYSA-N
XLogP1.44
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide (CID 2813174) is 3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is LRSKIZXPPAUVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-10-5-7-12(8-6-10)21(18,19)15-11-3-2-4-13(9-11)20(14,16)17/h2-9,15H,1H3,(H2,14,16,17).
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide?
3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 326.40 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 2813174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).