4-[[(4-nitrophenyl)sulfonylamino]methyl]benzenesulfonamide

C13H13N3O6S2 — CID 2268367

IUPAC4-[[(4-nitrophenyl)sulfonylamino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H13N3O6S2/c14-23(19,20)12-5-1-10(2-6-12)9-15-24(21,22)13-7-3-11(4-8-13)16(17)18/h1-8,15H,9H2,(H2,14,19,20)
InChIKeyJRMDWEXKSKVBRW-UHFFFAOYSA-N
MW371.40 g/mol
LogP0.72
Rot. Bonds6

About 4-[[(4-nitrophenyl)sulfonylamino]methyl]benzenesulfonamide

4-[[(4-nitrophenyl)sulfonylamino]methyl]benzenesulfonamide (PubChem CID 2268367) has the molecular formula C13H13N3O6S2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-[[(4-nitrophenyl)sulfonylamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(4-nitrophenyl)sulfonylamino]methyl]benzenesulfonamide
PubChem CID2268367
Molecular FormulaC13H13N3O6S2
Molecular Weight371.40 g/mol
Exact Mass371.02
IUPAC Name4-[[(4-nitrophenyl)sulfonylamino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H13N3O6S2/c14-23(19,20)12-5-1-10(2-6-12)9-15-24(21,22)13-7-3-11(4-8-13)16(17)18/h1-8,15H,9H2,(H2,14,19,20)
InChIKeyJRMDWEXKSKVBRW-UHFFFAOYSA-N
XLogP0.72
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-nitrophenyl)sulfonylamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(4-nitrophenyl)sulfonylamino]methyl]benzenesulfonamide (CID 2268367) is 4-[[(4-nitrophenyl)sulfonylamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(4-nitrophenyl)sulfonylamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(4-nitrophenyl)sulfonylamino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[(4-nitrophenyl)sulfonylamino]methyl]benzenesulfonamide?
The InChIKey is JRMDWEXKSKVBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6S2/c14-23(19,20)12-5-1-10(2-6-12)9-15-24(21,22)13-7-3-11(4-8-13)16(17)18/h1-8,15H,9H2,(H2,14,19,20).
What are the key properties of 4-[[(4-nitrophenyl)sulfonylamino]methyl]benzenesulfonamide?
4-[[(4-nitrophenyl)sulfonylamino]methyl]benzenesulfonamide has a molecular weight of 371.40 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-nitrophenyl)sulfonylamino]methyl]benzenesulfonamide is sourced from PubChem (CID 2268367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).