4-[[4-(2-nitrophenyl)pyrimidin-2-yl]amino]benzenesulfonamide

C16H13N5O4S — CID 134141927

IUPAC4-[[4-(2-nitrophenyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nccc(-c3ccccc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C16H13N5O4S/c17-26(24,25)12-7-5-11(6-8-12)19-16-18-10-9-14(20-16)13-3-1-2-4-15(13)21(22)23/h1-10H,(H2,17,24,25)(H,18,19,20)
InChIKeyMNNLYKPUXRSAHT-UHFFFAOYSA-N
MW371.38 g/mol
LogP2.44
Rot. Bonds5

About 4-[[4-(2-nitrophenyl)pyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-(2-nitrophenyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 134141927) has the molecular formula C16H13N5O4S and a molecular weight of 371.38 g/mol. Its IUPAC name is 4-[[4-(2-nitrophenyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(2-nitrophenyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID134141927
Molecular FormulaC16H13N5O4S
Molecular Weight371.38 g/mol
Exact Mass371.07
IUPAC Name4-[[4-(2-nitrophenyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nccc(-c3ccccc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C16H13N5O4S/c17-26(24,25)12-7-5-11(6-8-12)19-16-18-10-9-14(20-16)13-3-1-2-4-15(13)21(22)23/h1-10H,(H2,17,24,25)(H,18,19,20)
InChIKeyMNNLYKPUXRSAHT-UHFFFAOYSA-N
XLogP2.44
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 52.44
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-[[4-(2-nitrophenyl)pyrimidin-2-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-[[4-(2-nitrophenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(2-nitrophenyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 134141927) is 4-[[4-(2-nitrophenyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(2-nitrophenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(2-nitrophenyl)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2nccc(-c3ccccc3[N+](=O)[O-])n2)cc1.
What is the InChIKey of 4-[[4-(2-nitrophenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is MNNLYKPUXRSAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4S/c17-26(24,25)12-7-5-11(6-8-12)19-16-18-10-9-14(20-16)13-3-1-2-4-15(13)21(22)23/h1-10H,(H2,17,24,25)(H,18,19,20).
What are the key properties of 4-[[4-(2-nitrophenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-(2-nitrophenyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 371.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-nitrophenyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 134141927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).