2-nitro-N-[(4-pyrimidin-2-ylsulfanylphenyl)carbamoyl]benzamide

C18H13N5O4S — CID 11582001

IUPAC2-nitro-N-[(4-pyrimidin-2-ylsulfanylphenyl)carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Sc2ncccn2)cc1
InChIInChI=1S/C18H13N5O4S/c24-16(14-4-1-2-5-15(14)23(26)27)22-17(25)21-12-6-8-13(9-7-12)28-18-19-10-3-11-20-18/h1-11H,(H2,21,22,24,25)
InChIKeyRDZYNHKQXWHBOG-UHFFFAOYSA-N
MW395.40 g/mol
LogP3.50
Rot. Bonds5

About 2-nitro-N-[(4-pyrimidin-2-ylsulfanylphenyl)carbamoyl]benzamide

2-nitro-N-[(4-pyrimidin-2-ylsulfanylphenyl)carbamoyl]benzamide (PubChem CID 11582001) has the molecular formula C18H13N5O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is 2-nitro-N-[(4-pyrimidin-2-ylsulfanylphenyl)carbamoyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[(4-pyrimidin-2-ylsulfanylphenyl)carbamoyl]benzamide
PubChem CID11582001
Molecular FormulaC18H13N5O4S
Molecular Weight395.40 g/mol
Exact Mass395.07
IUPAC Name2-nitro-N-[(4-pyrimidin-2-ylsulfanylphenyl)carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Sc2ncccn2)cc1
InChIInChI=1S/C18H13N5O4S/c24-16(14-4-1-2-5-15(14)23(26)27)22-17(25)21-12-6-8-13(9-7-12)28-18-19-10-3-11-20-18/h1-11H,(H2,21,22,24,25)
InChIKeyRDZYNHKQXWHBOG-UHFFFAOYSA-N
XLogP3.50
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.50
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 2-nitro-N-[(4-pyrimidin-2-ylsulfanylphenyl)carbamoyl]benzamide 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 2-nitro-N-[(4-pyrimidin-2-ylsulfanylphenyl)carbamoyl]benzamide?
The IUPAC name of 2-nitro-N-[(4-pyrimidin-2-ylsulfanylphenyl)carbamoyl]benzamide (CID 11582001) is 2-nitro-N-[(4-pyrimidin-2-ylsulfanylphenyl)carbamoyl]benzamide.
What is the SMILES notation for 2-nitro-N-[(4-pyrimidin-2-ylsulfanylphenyl)carbamoyl]benzamide?
The canonical SMILES for 2-nitro-N-[(4-pyrimidin-2-ylsulfanylphenyl)carbamoyl]benzamide is O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Sc2ncccn2)cc1.
What is the InChIKey of 2-nitro-N-[(4-pyrimidin-2-ylsulfanylphenyl)carbamoyl]benzamide?
The InChIKey is RDZYNHKQXWHBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4S/c24-16(14-4-1-2-5-15(14)23(26)27)22-17(25)21-12-6-8-13(9-7-12)28-18-19-10-3-11-20-18/h1-11H,(H2,21,22,24,25).
What are the key properties of 2-nitro-N-[(4-pyrimidin-2-ylsulfanylphenyl)carbamoyl]benzamide?
2-nitro-N-[(4-pyrimidin-2-ylsulfanylphenyl)carbamoyl]benzamide has a molecular weight of 395.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(4-pyrimidin-2-ylsulfanylphenyl)carbamoyl]benzamide is sourced from PubChem (CID 11582001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).