2-chloro-5-methylsulfanyl-N-phenyl-N-prop-2-enylbenzamide

C17H16ClNOS — CID 38113942

IUPAC2-chloro-5-methylsulfanyl-N-phenyl-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1cc(SC)ccc1Cl)c1ccccc1
InChIInChI=1S/C17H16ClNOS/c1-3-11-19(13-7-5-4-6-8-13)17(20)15-12-14(21-2)9-10-16(15)18/h3-10,12H,1,11H2,2H3
InChIKeyNQVGZQDSRUKNLU-UHFFFAOYSA-N
MW317.84 g/mol
LogP4.89
Rot. Bonds5

About 2-chloro-5-methylsulfanyl-N-phenyl-N-prop-2-enylbenzamide

2-chloro-5-methylsulfanyl-N-phenyl-N-prop-2-enylbenzamide (PubChem CID 38113942) has the molecular formula C17H16ClNOS and a molecular weight of 317.84 g/mol. Its IUPAC name is 2-chloro-5-methylsulfanyl-N-phenyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-chloro-5-methylsulfanyl-N-phenyl-N-prop-2-enylbenzamide
PubChem CID38113942
Molecular FormulaC17H16ClNOS
Molecular Weight317.84 g/mol
Exact Mass317.06
IUPAC Name2-chloro-5-methylsulfanyl-N-phenyl-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1cc(SC)ccc1Cl)c1ccccc1
InChIInChI=1S/C17H16ClNOS/c1-3-11-19(13-7-5-4-6-8-13)17(20)15-12-14(21-2)9-10-16(15)18/h3-10,12H,1,11H2,2H3
InChIKeyNQVGZQDSRUKNLU-UHFFFAOYSA-N
XLogP4.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylsulfanyl-N-phenyl-N-prop-2-enylbenzamide?
The IUPAC name of 2-chloro-5-methylsulfanyl-N-phenyl-N-prop-2-enylbenzamide (CID 38113942) is 2-chloro-5-methylsulfanyl-N-phenyl-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-chloro-5-methylsulfanyl-N-phenyl-N-prop-2-enylbenzamide?
The canonical SMILES for 2-chloro-5-methylsulfanyl-N-phenyl-N-prop-2-enylbenzamide is C=CCN(C(=O)c1cc(SC)ccc1Cl)c1ccccc1.
What is the InChIKey of 2-chloro-5-methylsulfanyl-N-phenyl-N-prop-2-enylbenzamide?
The InChIKey is NQVGZQDSRUKNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNOS/c1-3-11-19(13-7-5-4-6-8-13)17(20)15-12-14(21-2)9-10-16(15)18/h3-10,12H,1,11H2,2H3.
What are the key properties of 2-chloro-5-methylsulfanyl-N-phenyl-N-prop-2-enylbenzamide?
2-chloro-5-methylsulfanyl-N-phenyl-N-prop-2-enylbenzamide has a molecular weight of 317.84 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfanyl-N-phenyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 38113942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).