N-(5-chloro-2-phenylsulfanylphenyl)-4-nitrobenzamide

C19H13ClN2O3S — CID 11617926

IUPACN-(5-chloro-2-phenylsulfanylphenyl)-4-nitrobenzamide
SMILESO=C(Nc1cc(Cl)ccc1Sc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13ClN2O3S/c20-14-8-11-18(26-16-4-2-1-3-5-16)17(12-14)21-19(23)13-6-9-15(10-7-13)22(24)25/h1-12H,(H,21,23)
InChIKeySTCXDCJXIRPBMF-UHFFFAOYSA-N
MW384.84 g/mol
LogP5.65
Rot. Bonds5

About N-(5-chloro-2-phenylsulfanylphenyl)-4-nitrobenzamide

N-(5-chloro-2-phenylsulfanylphenyl)-4-nitrobenzamide (PubChem CID 11617926) has the molecular formula C19H13ClN2O3S and a molecular weight of 384.84 g/mol. Its IUPAC name is N-(5-chloro-2-phenylsulfanylphenyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-phenylsulfanylphenyl)-4-nitrobenzamide
PubChem CID11617926
Molecular FormulaC19H13ClN2O3S
Molecular Weight384.84 g/mol
Exact Mass384.03
IUPAC NameN-(5-chloro-2-phenylsulfanylphenyl)-4-nitrobenzamide
SMILESO=C(Nc1cc(Cl)ccc1Sc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13ClN2O3S/c20-14-8-11-18(26-16-4-2-1-3-5-16)17(12-14)21-19(23)13-6-9-15(10-7-13)22(24)25/h1-12H,(H,21,23)
InChIKeySTCXDCJXIRPBMF-UHFFFAOYSA-N
XLogP5.65
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.84
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(5-chloro-2-phenylsulfanylphenyl)-4-nitrobenzamide 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 N-(5-chloro-2-phenylsulfanylphenyl)-4-nitrobenzamide?
The IUPAC name of N-(5-chloro-2-phenylsulfanylphenyl)-4-nitrobenzamide (CID 11617926) is N-(5-chloro-2-phenylsulfanylphenyl)-4-nitrobenzamide.
What is the SMILES notation for N-(5-chloro-2-phenylsulfanylphenyl)-4-nitrobenzamide?
The canonical SMILES for N-(5-chloro-2-phenylsulfanylphenyl)-4-nitrobenzamide is O=C(Nc1cc(Cl)ccc1Sc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(5-chloro-2-phenylsulfanylphenyl)-4-nitrobenzamide?
The InChIKey is STCXDCJXIRPBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O3S/c20-14-8-11-18(26-16-4-2-1-3-5-16)17(12-14)21-19(23)13-6-9-15(10-7-13)22(24)25/h1-12H,(H,21,23).
What are the key properties of N-(5-chloro-2-phenylsulfanylphenyl)-4-nitrobenzamide?
N-(5-chloro-2-phenylsulfanylphenyl)-4-nitrobenzamide has a molecular weight of 384.84 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-phenylsulfanylphenyl)-4-nitrobenzamide is sourced from PubChem (CID 11617926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).