3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide

C14H20ClNO2S — CID 79252540

IUPAC3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
SMILESCC(C)C(CO)NC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO2S/c1-10(2)13(9-17)16-14(18)7-8-19-12-5-3-11(15)4-6-12/h3-6,10,13,17H,7-9H2,1-2H3,(H,16,18)
InChIKeyYKPOYEVOISHVMO-UHFFFAOYSA-N
MW301.84 g/mol
LogP2.96
Rot. Bonds7

About 3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide

3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide (PubChem CID 79252540) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
PubChem CID79252540
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
SMILESCC(C)C(CO)NC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO2S/c1-10(2)13(9-17)16-14(18)7-8-19-12-5-3-11(15)4-6-12/h3-6,10,13,17H,7-9H2,1-2H3,(H,16,18)
InChIKeyYKPOYEVOISHVMO-UHFFFAOYSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-phenylsulfanylpropanamide
CID 79253088
3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
CID 79253214
2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 43091873
4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide
CID 43418955
4-(4-chlorophenyl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100571985
3-(4-chlorophenyl)sulfanyl-N-(3-methyl-2-propan-2-ylbutyl)propanamide
CID 102914732
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid
CID 61172556
4-(4-chlorophenyl)sulfanyl-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)butanamide
CID 103801328
2-(4-chlorophenoxy)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 74554708
3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid
CID 43240680
N-[(2S)-butan-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 722549
N-butan-2-yl-2-(4-chlorophenyl)sulfanylacetamide
CID 3139102

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide (CID 79252540) is 3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide is CC(C)C(CO)NC(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide?
The InChIKey is YKPOYEVOISHVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-10(2)13(9-17)16-14(18)7-8-19-12-5-3-11(15)4-6-12/h3-6,10,13,17H,7-9H2,1-2H3,(H,16,18).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide?
3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide has a molecular weight of 301.84 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide is sourced from PubChem (CID 79252540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).