2-chloro-5-methylsulfanyl-N-(4-pentoxyphenyl)benzamide

C19H22ClNO2S — CID 2227910

IUPAC2-chloro-5-methylsulfanyl-N-(4-pentoxyphenyl)benzamide
SMILESCCCCCOc1ccc(NC(=O)c2cc(SC)ccc2Cl)cc1
InChIInChI=1S/C19H22ClNO2S/c1-3-4-5-12-23-15-8-6-14(7-9-15)21-19(22)17-13-16(24-2)10-11-18(17)20/h6-11,13H,3-5,12H2,1-2H3,(H,21,22)
InChIKeyZEPLNWFHZKKEQU-UHFFFAOYSA-N
MW363.91 g/mol
LogP5.88
Rot. Bonds8

About 2-chloro-5-methylsulfanyl-N-(4-pentoxyphenyl)benzamide

2-chloro-5-methylsulfanyl-N-(4-pentoxyphenyl)benzamide (PubChem CID 2227910) has the molecular formula C19H22ClNO2S and a molecular weight of 363.91 g/mol. Its IUPAC name is 2-chloro-5-methylsulfanyl-N-(4-pentoxyphenyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-methylsulfanyl-N-(4-pentoxyphenyl)benzamide
PubChem CID2227910
Molecular FormulaC19H22ClNO2S
Molecular Weight363.91 g/mol
Exact Mass363.11
IUPAC Name2-chloro-5-methylsulfanyl-N-(4-pentoxyphenyl)benzamide
SMILESCCCCCOc1ccc(NC(=O)c2cc(SC)ccc2Cl)cc1
InChIInChI=1S/C19H22ClNO2S/c1-3-4-5-12-23-15-8-6-14(7-9-15)21-19(22)17-13-16(24-2)10-11-18(17)20/h6-11,13H,3-5,12H2,1-2H3,(H,21,22)
InChIKeyZEPLNWFHZKKEQU-UHFFFAOYSA-N
XLogP5.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.91
LogP ≤ 55.88
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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Related Compounds

2-Chloro-N-(4-ethoxyphenyl)-5-(methylthio)benzamide
CID 603984
2-chloro-N-(4-methoxyphenyl)benzamide
CID 346660
2-Chloro-N-(4-methoxyphenyl)-5-(methylthio)benzamide
CID 847891
4-Chloro-4'-ethoxybenzanilide
CID 587141
N-[4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]thiophene-2-carboxamide
CID 3978878
N-(4-ethoxyphenyl)-2-(methylthio)benzamide
CID 967770
N-(4-methoxyphenyl)-2-(methylthio)benzamide
CID 961858
3-chloro-N-(4-ethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 678908
2-chloro-5-[(1,1-dioxidothiomorpholin-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide
CID 1217079
[2-(2,4-Dimethoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 5028075
(2-Chloro-5-methylsulfanylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 5297182
N-(4-butoxyphenyl)-2-chloro-4,5-difluorobenzamide
CID 2581240

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylsulfanyl-N-(4-pentoxyphenyl)benzamide?
The IUPAC name of 2-chloro-5-methylsulfanyl-N-(4-pentoxyphenyl)benzamide (CID 2227910) is 2-chloro-5-methylsulfanyl-N-(4-pentoxyphenyl)benzamide.
What is the SMILES notation for 2-chloro-5-methylsulfanyl-N-(4-pentoxyphenyl)benzamide?
The canonical SMILES for 2-chloro-5-methylsulfanyl-N-(4-pentoxyphenyl)benzamide is CCCCCOc1ccc(NC(=O)c2cc(SC)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-5-methylsulfanyl-N-(4-pentoxyphenyl)benzamide?
The InChIKey is ZEPLNWFHZKKEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2S/c1-3-4-5-12-23-15-8-6-14(7-9-15)21-19(22)17-13-16(24-2)10-11-18(17)20/h6-11,13H,3-5,12H2,1-2H3,(H,21,22).
What are the key properties of 2-chloro-5-methylsulfanyl-N-(4-pentoxyphenyl)benzamide?
2-chloro-5-methylsulfanyl-N-(4-pentoxyphenyl)benzamide has a molecular weight of 363.91 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfanyl-N-(4-pentoxyphenyl)benzamide is sourced from PubChem (CID 2227910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).