4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide

C16H24ClNO2S — CID 96542840

IUPAC4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide
SMILESCC(C)(C)[C@@H](O)CNC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClNO2S/c1-16(2,3)14(19)11-18-15(20)5-4-10-21-13-8-6-12(17)7-9-13/h6-9,14,19H,4-5,10-11H2,1-3H3,(H,18,20)/t14-/m0/s1
InChIKeyUIPWIFLKSRSKQI-AWEZNQCLSA-N
MW329.89 g/mol
LogP3.74
Rot. Bonds7

About 4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide (PubChem CID 96542840) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide
PubChem CID96542840
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide
SMILESCC(C)(C)[C@@H](O)CNC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClNO2S/c1-16(2,3)14(19)11-18-15(20)5-4-10-21-13-8-6-12(17)7-9-13/h6-9,14,19H,4-5,10-11H2,1-3H3,(H,18,20)/t14-/m0/s1
InChIKeyUIPWIFLKSRSKQI-AWEZNQCLSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 53.74
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-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119500449
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
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxy-2-methylbutyl)butanamide
CID 65109878
4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 27742915
4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide
CID 112792876
4-(4-chlorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]butanamide
CID 82726194
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate
CID 60811652
4-tert-butylsulfanyl-N-(2-hydroxy-3,3-dimethylbutyl)butanamide
CID 109380170
N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 113227505
4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide
CID 43418955

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide (CID 96542840) is 4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide is CC(C)(C)[C@@H](O)CNC(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide?
The InChIKey is UIPWIFLKSRSKQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-16(2,3)14(19)11-18-15(20)5-4-10-21-13-8-6-12(17)7-9-13/h6-9,14,19H,4-5,10-11H2,1-3H3,(H,18,20)/t14-/m0/s1.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide?
4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide has a molecular weight of 329.89 g/mol, XLogP of 3.74, 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-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide is sourced from PubChem (CID 96542840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).