4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide

C13H18ClNO2S — CID 43418955

IUPAC4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide
SMILESCC(CO)NC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2S/c1-10(9-16)15-13(17)3-2-8-18-12-6-4-11(14)5-7-12/h4-7,10,16H,2-3,8-9H2,1H3,(H,15,17)
InChIKeyKTGKZFWWIMBQCR-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.71
Rot. Bonds7

About 4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide

4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide (PubChem CID 43418955) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide
PubChem CID43418955
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide
SMILESCC(CO)NC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2S/c1-10(9-16)15-13(17)3-2-8-18-12-6-4-11(14)5-7-12/h4-7,10,16H,2-3,8-9H2,1H3,(H,15,17)
InChIKeyKTGKZFWWIMBQCR-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid
CID 43240680
4-(4-chlorophenyl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100571985
4-(4-chlorophenyl)sulfanyl-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)butanamide
CID 103801328
4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 27742915
3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
CID 79252540
N-[(2S)-butan-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 722549
N-butan-2-yl-2-(4-chlorophenyl)sulfanylacetamide
CID 3139102
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979
4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
CID 107846245
N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide
CID 120507567
4-(4-chlorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]butanamide
CID 82726194
2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 43091873

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide (CID 43418955) is 4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide is CC(CO)NC(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide?
The InChIKey is KTGKZFWWIMBQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-10(9-16)15-13(17)3-2-8-18-12-6-4-11(14)5-7-12/h4-7,10,16H,2-3,8-9H2,1H3,(H,15,17).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide?
4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide has a molecular weight of 287.81 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide is sourced from PubChem (CID 43418955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).