4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide

C14H15N3O6S2 — CID 2059531

IUPAC4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H15N3O6S2/c15-24(20,21)13-5-1-11(2-6-13)9-10-16-25(22,23)14-7-3-12(4-8-14)17(18)19/h1-8,16H,9-10H2,(H2,15,20,21)
InChIKeyIOUPLWDACNSBDM-UHFFFAOYSA-N
MW385.42 g/mol
LogP0.76
Rot. Bonds7

About 4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide

4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide (PubChem CID 2059531) has the molecular formula C14H15N3O6S2 and a molecular weight of 385.42 g/mol. Its IUPAC name is 4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
PubChem CID2059531
Molecular FormulaC14H15N3O6S2
Molecular Weight385.42 g/mol
Exact Mass385.04
IUPAC Name4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H15N3O6S2/c15-24(20,21)13-5-1-11(2-6-13)9-10-16-25(22,23)14-7-3-12(4-8-14)17(18)19/h1-8,16H,9-10H2,(H2,15,20,21)
InChIKeyIOUPLWDACNSBDM-UHFFFAOYSA-N
XLogP0.76
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.76
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'}

Analyze 4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide 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-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide (CID 2059531) is 4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide?
The InChIKey is IOUPLWDACNSBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6S2/c15-24(20,21)13-5-1-11(2-6-13)9-10-16-25(22,23)14-7-3-12(4-8-14)17(18)19/h1-8,16H,9-10H2,(H2,15,20,21).
What are the key properties of 4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide?
4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide has a molecular weight of 385.42 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 2059531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).