4-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide

C14H14ClNO2S — CID 2290600

IUPAC4-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide
SMILESO=C(NCCSCc1ccco1)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO2S/c15-12-5-3-11(4-6-12)14(17)16-7-9-19-10-13-2-1-8-18-13/h1-6,8H,7,9-10H2,(H,16,17)
InChIKeyCYPNVXBHMJXMTK-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.60
Rot. Bonds6

About 4-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide

4-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide (PubChem CID 2290600) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 4-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide
PubChem CID2290600
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name4-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide
SMILESO=C(NCCSCc1ccco1)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO2S/c15-12-5-3-11(4-6-12)14(17)16-7-9-19-10-13-2-1-8-18-13/h1-6,8H,7,9-10H2,(H,16,17)
InChIKeyCYPNVXBHMJXMTK-UHFFFAOYSA-N
XLogP3.60
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide (CID 2290600) is 4-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide is O=C(NCCSCc1ccco1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide?
The InChIKey is CYPNVXBHMJXMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c15-12-5-3-11(4-6-12)14(17)16-7-9-19-10-13-2-1-8-18-13/h1-6,8H,7,9-10H2,(H,16,17).
What are the key properties of 4-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide?
4-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide has a molecular weight of 295.79 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 2290600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).