3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(4-hydroxybutyl)propanamide

C19H22ClNO2S — CID 11726259

IUPAC3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(4-hydroxybutyl)propanamide
SMILESO=C(CCc1ccccc1Sc1ccc(Cl)cc1)NCCCCO
InChIInChI=1S/C19H22ClNO2S/c20-16-8-10-17(11-9-16)24-18-6-2-1-5-15(18)7-12-19(23)21-13-3-4-14-22/h1-2,5-6,8-11,22H,3-4,7,12-14H2,(H,21,23)
InChIKeyYFKKSYCWLJIJBN-UHFFFAOYSA-N
MW363.91 g/mol
LogP4.31
Rot. Bonds9

About 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(4-hydroxybutyl)propanamide

3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(4-hydroxybutyl)propanamide (PubChem CID 11726259) has the molecular formula C19H22ClNO2S and a molecular weight of 363.91 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(4-hydroxybutyl)propanamide.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(4-hydroxybutyl)propanamide
PubChem CID11726259
Molecular FormulaC19H22ClNO2S
Molecular Weight363.91 g/mol
Exact Mass363.11
IUPAC Name3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(4-hydroxybutyl)propanamide
SMILESO=C(CCc1ccccc1Sc1ccc(Cl)cc1)NCCCCO
InChIInChI=1S/C19H22ClNO2S/c20-16-8-10-17(11-9-16)24-18-6-2-1-5-15(18)7-12-19(23)21-13-3-4-14-22/h1-2,5-6,8-11,22H,3-4,7,12-14H2,(H,21,23)
InChIKeyYFKKSYCWLJIJBN-UHFFFAOYSA-N
XLogP4.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 54.31
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

3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]propanamide
CID 69281023
3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide
CID 10319938
N-(4-hydroxybutyl)-3-(2-methoxyphenyl)propanamide
CID 106843312
N-[4-(4-chlorophenoxy)butyl]-3-(2-hydroxyphenyl)propanamide
CID 31676938
N-(3-aminopropyl)-3-(2-chlorophenyl)propanamide
CID 94687820
N-[3-(2-chlorophenyl)propyl]-3-(2,4-dichlorophenyl)propanamide
CID 100608161
3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 43417674
N-[3-(2-chlorophenyl)propyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 99999188
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979
3-(3-tert-butyl-2-hydroxyphenyl)-N-(4-hydroxybutyl)propanamide
CID 21199692
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butylidene]propanamide
CID 147253871

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(4-hydroxybutyl)propanamide?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(4-hydroxybutyl)propanamide (CID 11726259) is 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(4-hydroxybutyl)propanamide.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(4-hydroxybutyl)propanamide?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(4-hydroxybutyl)propanamide is O=C(CCc1ccccc1Sc1ccc(Cl)cc1)NCCCCO.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(4-hydroxybutyl)propanamide?
The InChIKey is YFKKSYCWLJIJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2S/c20-16-8-10-17(11-9-16)24-18-6-2-1-5-15(18)7-12-19(23)21-13-3-4-14-22/h1-2,5-6,8-11,22H,3-4,7,12-14H2,(H,21,23).
What are the key properties of 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(4-hydroxybutyl)propanamide?
3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(4-hydroxybutyl)propanamide has a molecular weight of 363.91 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)sulfanylphenyl]-N-(4-hydroxybutyl)propanamide is sourced from PubChem (CID 11726259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).