N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzamide

C16H16ClNOS — CID 46868360

IUPACN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzamide
SMILESO=C(NCCSCc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C16H16ClNOS/c17-15-8-4-5-13(11-15)12-20-10-9-18-16(19)14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,18,19)
InChIKeyMXCJSRLMJNQVJD-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.00
Rot. Bonds6

About N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzamide

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzamide (PubChem CID 46868360) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzamide
PubChem CID46868360
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzamide
SMILESO=C(NCCSCc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C16H16ClNOS/c17-15-8-4-5-13(11-15)12-20-10-9-18-16(19)14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,18,19)
InChIKeyMXCJSRLMJNQVJD-UHFFFAOYSA-N
XLogP4.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzamide (CID 46868360) is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzamide is O=C(NCCSCc1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzamide?
The InChIKey is MXCJSRLMJNQVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c17-15-8-4-5-13(11-15)12-20-10-9-18-16(19)14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,18,19).
What are the key properties of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzamide?
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzamide has a molecular weight of 305.83 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 46868360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).