5-chloro-2-methoxy-N-(3-phenylsulfanylpropyl)benzamide

C17H18ClNO2S — CID 4792360

IUPAC5-chloro-2-methoxy-N-(3-phenylsulfanylpropyl)benzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCCSc1ccccc1
InChIInChI=1S/C17H18ClNO2S/c1-21-16-9-8-13(18)12-15(16)17(20)19-10-5-11-22-14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,20)
InChIKeyMMEWLKRGOPPGJX-UHFFFAOYSA-N
MW335.86 g/mol
LogP4.26
Rot. Bonds7

About 5-chloro-2-methoxy-N-(3-phenylsulfanylpropyl)benzamide

5-chloro-2-methoxy-N-(3-phenylsulfanylpropyl)benzamide (PubChem CID 4792360) has the molecular formula C17H18ClNO2S and a molecular weight of 335.86 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-(3-phenylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-(3-phenylsulfanylpropyl)benzamide
PubChem CID4792360
Molecular FormulaC17H18ClNO2S
Molecular Weight335.86 g/mol
Exact Mass335.07
IUPAC Name5-chloro-2-methoxy-N-(3-phenylsulfanylpropyl)benzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCCSc1ccccc1
InChIInChI=1S/C17H18ClNO2S/c1-21-16-9-8-13(18)12-15(16)17(20)19-10-5-11-22-14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,20)
InChIKeyMMEWLKRGOPPGJX-UHFFFAOYSA-N
XLogP4.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 54.26
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 5-chloro-2-methoxy-N-(3-phenylsulfanylpropyl)benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-(3-phenylsulfanylpropyl)benzamide (CID 4792360) is 5-chloro-2-methoxy-N-(3-phenylsulfanylpropyl)benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-(3-phenylsulfanylpropyl)benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-(3-phenylsulfanylpropyl)benzamide is COc1ccc(Cl)cc1C(=O)NCCCSc1ccccc1.
What is the InChIKey of 5-chloro-2-methoxy-N-(3-phenylsulfanylpropyl)benzamide?
The InChIKey is MMEWLKRGOPPGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S/c1-21-16-9-8-13(18)12-15(16)17(20)19-10-5-11-22-14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,20).
What are the key properties of 5-chloro-2-methoxy-N-(3-phenylsulfanylpropyl)benzamide?
5-chloro-2-methoxy-N-(3-phenylsulfanylpropyl)benzamide has a molecular weight of 335.86 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-(3-phenylsulfanylpropyl)benzamide is sourced from PubChem (CID 4792360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).