butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate

C19H27F2NO3S — CID 139689450

IUPACbutyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
SMILESCCCCOC(=O)C(CCC)Sc1cc(NC(=O)C(C)C)c(F)cc1F
InChIInChI=1S/C19H27F2NO3S/c1-5-7-9-25-19(24)16(8-6-2)26-17-11-15(13(20)10-14(17)21)22-18(23)12(3)4/h10-12,16H,5-9H2,1-4H3,(H,22,23)
InChIKeySCFDJWGLAADZCA-UHFFFAOYSA-N
MW387.49 g/mol
LogP5.16
Rot. Bonds10

About butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate

butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate (PubChem CID 139689450) has the molecular formula C19H27F2NO3S and a molecular weight of 387.49 g/mol. Its IUPAC name is butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate.

Molecular Properties

Compound Namebutyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
PubChem CID139689450
Molecular FormulaC19H27F2NO3S
Molecular Weight387.49 g/mol
Exact Mass387.17
IUPAC Namebutyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
SMILESCCCCOC(=O)C(CCC)Sc1cc(NC(=O)C(C)C)c(F)cc1F
InChIInChI=1S/C19H27F2NO3S/c1-5-7-9-25-19(24)16(8-6-2)26-17-11-15(13(20)10-14(17)21)22-18(23)12(3)4/h10-12,16H,5-9H2,1-4H3,(H,22,23)
InChIKeySCFDJWGLAADZCA-UHFFFAOYSA-N
XLogP5.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylhexan-2-yl] 2,2,2-trifluoroacetate
CID 15895963
(E)-4-(5-methoxy-4-methyl-2-methylidenepentyl)sulfanyl-2-methyl-N-(3,4,5-trifluorophenyl)pent-3-enamide
CID 130425083
3-Ethylheptyl 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate
CID 132257476
2-Methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689418
Ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689421
Ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689423
Propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689427
Butyl 2-(5-acetamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689436
2-Methylpropyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139689441
Propan-2-yl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanylpentanoate
CID 139689445
Ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689446
Propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689447

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
The IUPAC name of butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate (CID 139689450) is butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate.
What is the SMILES notation for butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
The canonical SMILES for butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate is CCCCOC(=O)C(CCC)Sc1cc(NC(=O)C(C)C)c(F)cc1F.
What is the InChIKey of butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
The InChIKey is SCFDJWGLAADZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2NO3S/c1-5-7-9-25-19(24)16(8-6-2)26-17-11-15(13(20)10-14(17)21)22-18(23)12(3)4/h10-12,16H,5-9H2,1-4H3,(H,22,23).
What are the key properties of butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate has a molecular weight of 387.49 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate is sourced from PubChem (CID 139689450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).