3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide

C14H17F2NOS — CID 115627698

IUPAC3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide
SMILESC/C=C/CCNC(=O)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NOS/c1-2-3-4-8-17-14(18)7-9-19-11-5-6-12(15)13(16)10-11/h2-3,5-6,10H,4,7-9H2,1H3,(H,17,18)/b3-2+
InChIKeyVQDLQPRDDYZOLP-NSCUHMNNSA-N
MW285.36 g/mol
LogP3.53
Rot. Bonds7

About 3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide

3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide (PubChem CID 115627698) has the molecular formula C14H17F2NOS and a molecular weight of 285.36 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide
PubChem CID115627698
Molecular FormulaC14H17F2NOS
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide
SMILESC/C=C/CCNC(=O)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NOS/c1-2-3-4-8-17-14(18)7-9-19-11-5-6-12(15)13(16)10-11/h2-3,5-6,10H,4,7-9H2,1H3,(H,17,18)/b3-2+
InChIKeyVQDLQPRDDYZOLP-NSCUHMNNSA-N
XLogP3.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide
CID 115628128
4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid
CID 80537049
N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 60666996
N-[(E)-pent-3-enyl]-4-phenylsulfanylbutanamide
CID 115628160
3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid
CID 66167075
3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide
CID 103713015
N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 79195397
3-(3,4-difluorophenyl)sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9045097
3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
CID 79253214
N-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 78811528
(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid
CID 107563664
2-(2,5-dichlorophenyl)sulfanyl-N-[(E)-pent-3-enyl]acetamide
CID 115628169

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide (CID 115627698) is 3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide is C/C=C/CCNC(=O)CCSc1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide?
The InChIKey is VQDLQPRDDYZOLP-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H17F2NOS/c1-2-3-4-8-17-14(18)7-9-19-11-5-6-12(15)13(16)10-11/h2-3,5-6,10H,4,7-9H2,1H3,(H,17,18)/b3-2+.
What are the key properties of 3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide?
3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide has a molecular weight of 285.36 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide is sourced from PubChem (CID 115627698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).