3-nitro-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide

C13H10N4O4S3 — CID 108777065

IUPAC3-nitro-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nc(-c3cccs3)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O4S3/c14-24(20,21)8-3-4-9(11(6-8)17(18)19)15-13-16-10(7-23-13)12-2-1-5-22-12/h1-7H,(H,15,16)(H2,14,20,21)
InChIKeyIAXDLIWHPDRUNL-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.17
Rot. Bonds5

About 3-nitro-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide

3-nitro-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide (PubChem CID 108777065) has the molecular formula C13H10N4O4S3 and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-nitro-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide
PubChem CID108777065
Molecular FormulaC13H10N4O4S3
Molecular Weight382.45 g/mol
Exact Mass381.99
IUPAC Name3-nitro-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nc(-c3cccs3)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O4S3/c14-24(20,21)8-3-4-9(11(6-8)17(18)19)15-13-16-10(7-23-13)12-2-1-5-22-12/h1-7H,(H,15,16)(H2,14,20,21)
InChIKeyIAXDLIWHPDRUNL-UHFFFAOYSA-N
XLogP3.17
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-nitro-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide?
The IUPAC name of 3-nitro-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide (CID 108777065) is 3-nitro-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide?
The canonical SMILES for 3-nitro-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2nc(-c3cccs3)cs2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide?
The InChIKey is IAXDLIWHPDRUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4S3/c14-24(20,21)8-3-4-9(11(6-8)17(18)19)15-13-16-10(7-23-13)12-2-1-5-22-12/h1-7H,(H,15,16)(H2,14,20,21).
What are the key properties of 3-nitro-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide?
3-nitro-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide has a molecular weight of 382.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 108777065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).