N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide

C13H18ClNO2S — CID 110004531

IUPACN-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide
SMILESCSCCCC(=O)NC(CO)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2S/c1-18-8-2-3-13(17)15-12(9-16)10-4-6-11(14)7-5-10/h4-7,12,16H,2-3,8-9H2,1H3,(H,15,17)
InChIKeyIMQQLJCKVFFTSU-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.63
Rot. Bonds7

About N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide

N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide (PubChem CID 110004531) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide
PubChem CID110004531
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC NameN-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide
SMILESCSCCCC(=O)NC(CO)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2S/c1-18-8-2-3-13(17)15-12(9-16)10-4-6-11(14)7-5-10/h4-7,12,16H,2-3,8-9H2,1H3,(H,15,17)
InChIKeyIMQQLJCKVFFTSU-UHFFFAOYSA-N
XLogP2.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide
CID 43418955
2-(4-acetamidophenyl)-N-[1-(4-chlorophenyl)-2-hydroxyethyl]acetamide
CID 110004204
5-bromo-N-[1-(4-chlorophenyl)propyl]pentanamide
CID 107908718
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-(5-chlorothiophen-2-yl)propanamide
CID 110004644
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-(methylsulfanylmethyl)benzamide
CID 110004301
4-(4-chlorophenyl)sulfanyl-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)butanamide
CID 103801328
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(4-hydroxyphenyl)acetamide
CID 110004632
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide
CID 110004599
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-thiophen-3-ylpropanamide
CID 110004275
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxybutanamide
CID 81354540
4-(4-chlorophenyl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100571985
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide
CID 110004583

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide (CID 110004531) is N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide is CSCCCC(=O)NC(CO)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide?
The InChIKey is IMQQLJCKVFFTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-18-8-2-3-13(17)15-12(9-16)10-4-6-11(14)7-5-10/h4-7,12,16H,2-3,8-9H2,1H3,(H,15,17).
What are the key properties of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide?
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide has a molecular weight of 287.81 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 110004531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).