3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide

C15H21F2NO2S — CID 103713015

IUPAC3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide
SMILESCCCC(C)(O)CNC(=O)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C15H21F2NO2S/c1-3-7-15(2,20)10-18-14(19)6-8-21-11-4-5-12(16)13(17)9-11/h4-5,9,20H,3,6-8,10H2,1-2H3,(H,18,19)
InChIKeyDMRBLTYJNPCIFL-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.11
Rot. Bonds8

About 3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide

3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide (PubChem CID 103713015) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide
PubChem CID103713015
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC Name3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide
SMILESCCCC(C)(O)CNC(=O)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C15H21F2NO2S/c1-3-7-15(2,20)10-18-14(19)6-8-21-11-4-5-12(16)13(17)9-11/h4-5,9,20H,3,6-8,10H2,1-2H3,(H,18,19)
InChIKeyDMRBLTYJNPCIFL-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 60666996
3-(2-chlorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide
CID 103712971
3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid
CID 66167075
3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide
CID 115627698
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxy-2-methylbutyl)butanamide
CID 65109878
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 103839576
(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid
CID 107563664
4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid
CID 80537049
2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid
CID 43618993
N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 79195397
3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide
CID 81343596
5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65260281

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide (CID 103713015) is 3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide is CCCC(C)(O)CNC(=O)CCSc1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide?
The InChIKey is DMRBLTYJNPCIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-3-7-15(2,20)10-18-14(19)6-8-21-11-4-5-12(16)13(17)9-11/h4-5,9,20H,3,6-8,10H2,1-2H3,(H,18,19).
What are the key properties of 3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide?
3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide has a molecular weight of 317.40 g/mol, XLogP of 3.11, 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-(2-hydroxy-2-methylpentyl)propanamide is sourced from PubChem (CID 103713015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).