N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide

C17H18ClNOS — CID 7582460

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCSCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClNOS/c1-13-2-6-15(7-3-13)17(20)19-10-11-21-12-14-4-8-16(18)9-5-14/h2-9H,10-12H2,1H3,(H,19,20)
InChIKeySCXLNFRGQUJBIP-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.31
Rot. Bonds6

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide (PubChem CID 7582460) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
PubChem CID7582460
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCSCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClNOS/c1-13-2-6-15(7-3-13)17(20)19-10-11-21-12-14-4-8-16(18)9-5-14/h2-9H,10-12H2,1H3,(H,19,20)
InChIKeySCXLNFRGQUJBIP-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-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide
CID 38016538
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide
CID 3691237
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 100584803
3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 100588605
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126414923
3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 43908652
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide
CID 100523818
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 2284206
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39549294
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 32964700
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 43920805
(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 28635758

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide (CID 7582460) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCSCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide?
The InChIKey is SCXLNFRGQUJBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS/c1-13-2-6-15(7-3-13)17(20)19-10-11-21-12-14-4-8-16(18)9-5-14/h2-9H,10-12H2,1H3,(H,19,20).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-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-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 7582460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).