3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-4-methylpentan-2-yl)propanamide

C15H21F2NO2S — CID 61245322

IUPAC3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
SMILESCC(C)CC(CO)NC(=O)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C15H21F2NO2S/c1-10(2)7-11(9-19)18-15(20)5-6-21-12-3-4-13(16)14(17)8-12/h3-4,8,10-11,19H,5-7,9H2,1-2H3,(H,18,20)
InChIKeyVRMHGPHRVIVNQE-UHFFFAOYSA-N
MW317.40 g/mol
LogP2.97
Rot. Bonds8

About 3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-4-methylpentan-2-yl)propanamide

3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-4-methylpentan-2-yl)propanamide (PubChem CID 61245322) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-4-methylpentan-2-yl)propanamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
PubChem CID61245322
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC Name3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
SMILESCC(C)CC(CO)NC(=O)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C15H21F2NO2S/c1-10(2)7-11(9-19)18-15(20)5-6-21-12-3-4-13(16)14(17)8-12/h3-4,8,10-11,19H,5-7,9H2,1-2H3,(H,18,20)
InChIKeyVRMHGPHRVIVNQE-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-4-methylpentan-2-yl)propanamide?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-4-methylpentan-2-yl)propanamide (CID 61245322) is 3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-4-methylpentan-2-yl)propanamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-4-methylpentan-2-yl)propanamide?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-4-methylpentan-2-yl)propanamide is CC(C)CC(CO)NC(=O)CCSc1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-4-methylpentan-2-yl)propanamide?
The InChIKey is VRMHGPHRVIVNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-10(2)7-11(9-19)18-15(20)5-6-21-12-3-4-13(16)14(17)8-12/h3-4,8,10-11,19H,5-7,9H2,1-2H3,(H,18,20).
What are the key properties of 3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-4-methylpentan-2-yl)propanamide?
3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-4-methylpentan-2-yl)propanamide has a molecular weight of 317.40 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-4-methylpentan-2-yl)propanamide is sourced from PubChem (CID 61245322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).