4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide

C10H8ClN5O4S — CID 46916273

IUPAC4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15)
InChIKeyDCTSAUVMCCOZNV-UHFFFAOYSA-N
MW329.73 g/mol
LogP1.43
Rot. Bonds4

About 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide

4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide (PubChem CID 46916273) has the molecular formula C10H8ClN5O4S and a molecular weight of 329.73 g/mol. Its IUPAC name is 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
PubChem CID46916273
Molecular FormulaC10H8ClN5O4S
Molecular Weight329.73 g/mol
Exact Mass329.00
IUPAC Name4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15)
InChIKeyDCTSAUVMCCOZNV-UHFFFAOYSA-N
XLogP1.43
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.73
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]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-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide (CID 46916273) is 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide?
The InChIKey is DCTSAUVMCCOZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15).
What are the key properties of 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide?
4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide has a molecular weight of 329.73 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 46916273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).