4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide

C15H13ClN2O3S — CID 92685298

IUPAC4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide
SMILESCCSc1ccccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13ClN2O3S/c1-2-22-14-6-4-3-5-12(14)17-15(19)10-7-8-11(16)13(9-10)18(20)21/h3-9H,2H2,1H3,(H,17,19)
InChIKeyBTLBYDFLRUPYQT-UHFFFAOYSA-N
MW336.80 g/mol
LogP4.61
Rot. Bonds5

About 4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide

4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide (PubChem CID 92685298) has the molecular formula C15H13ClN2O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is 4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide
PubChem CID92685298
Molecular FormulaC15H13ClN2O3S
Molecular Weight336.80 g/mol
Exact Mass336.03
IUPAC Name4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide
SMILESCCSc1ccccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13ClN2O3S/c1-2-22-14-6-4-3-5-12(14)17-15(19)10-7-8-11(16)13(9-10)18(20)21/h3-9H,2H2,1H3,(H,17,19)
InChIKeyBTLBYDFLRUPYQT-UHFFFAOYSA-N
XLogP4.61
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 54.61
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'}

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Related Compounds

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4-chloro-3-nitrobenzohydrazide
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4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide
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4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-(2-ethylsulfanylphenyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide (CID 92685298) is 4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide is CCSc1ccccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide?
The InChIKey is BTLBYDFLRUPYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3S/c1-2-22-14-6-4-3-5-12(14)17-15(19)10-7-8-11(16)13(9-10)18(20)21/h3-9H,2H2,1H3,(H,17,19).
What are the key properties of 4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide?
4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide has a molecular weight of 336.80 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 92685298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).