3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide

C14H11ClN2O3S — CID 79836155

IUPAC3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide
SMILESCSc1ccccc1NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H11ClN2O3S/c1-21-12-8-3-2-7-11(12)16-14(18)9-5-4-6-10(15)13(9)17(19)20/h2-8H,1H3,(H,16,18)
InChIKeyQNKARGKVBPJESZ-UHFFFAOYSA-N
MW322.77 g/mol
LogP4.22
Rot. Bonds4

About 3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide

3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide (PubChem CID 79836155) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is 3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide
PubChem CID79836155
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide
SMILESCSc1ccccc1NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H11ClN2O3S/c1-21-12-8-3-2-7-11(12)16-14(18)9-5-4-6-10(15)13(9)17(19)20/h2-8H,1H3,(H,16,18)
InChIKeyQNKARGKVBPJESZ-UHFFFAOYSA-N
XLogP4.22
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 54.22
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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2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide (CID 79836155) is 3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide is CSc1ccccc1NC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide?
The InChIKey is QNKARGKVBPJESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c1-21-12-8-3-2-7-11(12)16-14(18)9-5-4-6-10(15)13(9)17(19)20/h2-8H,1H3,(H,16,18).
What are the key properties of 3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide?
3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide has a molecular weight of 322.77 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide is sourced from PubChem (CID 79836155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).