2-chloro-N-(2-cyano-6-methoxyphenyl)-5-sulfanylbenzamide

C15H11ClN2O2S — CID 107469989

IUPAC2-chloro-N-(2-cyano-6-methoxyphenyl)-5-sulfanylbenzamide
SMILESCOc1cccc(C#N)c1NC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C15H11ClN2O2S/c1-20-13-4-2-3-9(8-17)14(13)18-15(19)11-7-10(21)5-6-12(11)16/h2-7,21H,1H3,(H,18,19)
InChIKeyKQDFUNKCKYRARX-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.76
Rot. Bonds3

About 2-chloro-N-(2-cyano-6-methoxyphenyl)-5-sulfanylbenzamide

2-chloro-N-(2-cyano-6-methoxyphenyl)-5-sulfanylbenzamide (PubChem CID 107469989) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is 2-chloro-N-(2-cyano-6-methoxyphenyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyano-6-methoxyphenyl)-5-sulfanylbenzamide
PubChem CID107469989
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC Name2-chloro-N-(2-cyano-6-methoxyphenyl)-5-sulfanylbenzamide
SMILESCOc1cccc(C#N)c1NC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C15H11ClN2O2S/c1-20-13-4-2-3-9(8-17)14(13)18-15(19)11-7-10(21)5-6-12(11)16/h2-7,21H,1H3,(H,18,19)
InChIKeyKQDFUNKCKYRARX-UHFFFAOYSA-N
XLogP3.76
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(2-cyano-6-methoxyphenyl)benzamide
CID 107468118
N-(2-cyano-6-methoxyphenyl)-2-fluorobenzamide
CID 107467342
3-chloro-N-(2-cyano-6-methoxyphenyl)-5-methylbenzamide
CID 107468127
2,4-diamino-N-(2-cyano-6-methoxyphenyl)benzamide
CID 107466376
2-(3-chlorophenyl)-N-(2-cyano-6-methoxyphenyl)acetamide
CID 107468148
4-(chloromethyl)-N-(2-cyano-6-methoxyphenyl)benzamide
CID 107467181
1-(2-chlorophenyl)-3-(2-cyano-6-methoxyphenyl)urea
CID 107468189
N-(2-cyano-6-methoxyphenyl)-3-fluoropyridine-4-carboxamide
CID 107467316
N-(2-cyano-6-methoxyphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107467908
N-(2-cyano-6-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 107468068
2-chloro-N-(3,5-dimethoxyphenyl)-5-sulfanylbenzamide
CID 107020390
6-amino-N-(2-cyano-6-methoxyphenyl)pyridazine-3-carboxamide
CID 107469830

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyano-6-methoxyphenyl)-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-(2-cyano-6-methoxyphenyl)-5-sulfanylbenzamide (CID 107469989) is 2-chloro-N-(2-cyano-6-methoxyphenyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(2-cyano-6-methoxyphenyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(2-cyano-6-methoxyphenyl)-5-sulfanylbenzamide is COc1cccc(C#N)c1NC(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-cyano-6-methoxyphenyl)-5-sulfanylbenzamide?
The InChIKey is KQDFUNKCKYRARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c1-20-13-4-2-3-9(8-17)14(13)18-15(19)11-7-10(21)5-6-12(11)16/h2-7,21H,1H3,(H,18,19).
What are the key properties of 2-chloro-N-(2-cyano-6-methoxyphenyl)-5-sulfanylbenzamide?
2-chloro-N-(2-cyano-6-methoxyphenyl)-5-sulfanylbenzamide has a molecular weight of 318.79 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyano-6-methoxyphenyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107469989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).