N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide

C17H18ClNOS — CID 2279724

IUPACN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCSCc1ccccc1Cl
InChIInChI=1S/C17H18ClNOS/c1-13-6-2-4-8-15(13)17(20)19-10-11-21-12-14-7-3-5-9-16(14)18/h2-9H,10-12H2,1H3,(H,19,20)
InChIKeyPFECASPTWPMVSZ-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.31
Rot. Bonds6

About N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide (PubChem CID 2279724) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
PubChem CID2279724
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCSCc1ccccc1Cl
InChIInChI=1S/C17H18ClNOS/c1-13-6-2-4-8-15(13)17(20)19-10-11-21-12-14-7-3-5-9-16(14)18/h2-9H,10-12H2,1H3,(H,19,20)
InChIKeyPFECASPTWPMVSZ-UHFFFAOYSA-N
XLogP4.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.31
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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Related Compounds

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
CID 2176230
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 28590197
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2742022
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748298
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2,4-dimethylbenzamide
CID 100601656
2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 100530508
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide
CID 46653390
4-(benzenesulfonamido)-2-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 46762901
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-[dimethylsulfamoyl(methyl)amino]benzamide
CID 92664134
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 126189821
3-methoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]naphthalene-2-carboxamide
CID 92679628
2-chloro-N-[3-[(2-methylphenyl)methylamino]-3-oxopropyl]benzamide
CID 9104877

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide (CID 2279724) is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCCSCc1ccccc1Cl.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide?
The InChIKey is PFECASPTWPMVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS/c1-13-6-2-4-8-15(13)17(20)19-10-11-21-12-14-7-3-5-9-16(14)18/h2-9H,10-12H2,1H3,(H,19,20).
What are the key properties of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide?
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide has a molecular weight of 319.86 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 2279724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).