butyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate

C20H20F3NO3S — CID 139689433

IUPACbutyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate
SMILESCCCCOC(=O)C(C)Sc1cc(NC(=O)c2cccc(F)c2)c(F)cc1F
InChIInChI=1S/C20H20F3NO3S/c1-3-4-8-27-20(26)12(2)28-18-11-17(15(22)10-16(18)23)24-19(25)13-6-5-7-14(21)9-13/h5-7,9-12H,3-4,8H2,1-2H3,(H,24,25)
InChIKeyNCZDVRNNDUAPIF-UHFFFAOYSA-N
MW411.45 g/mol
LogP5.18
Rot. Bonds8

About butyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate

butyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate (PubChem CID 139689433) has the molecular formula C20H20F3NO3S and a molecular weight of 411.45 g/mol. Its IUPAC name is butyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namebutyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate
PubChem CID139689433
Molecular FormulaC20H20F3NO3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Namebutyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate
SMILESCCCCOC(=O)C(C)Sc1cc(NC(=O)c2cccc(F)c2)c(F)cc1F
InChIInChI=1S/C20H20F3NO3S/c1-3-4-8-27-20(26)12(2)28-18-11-17(15(22)10-16(18)23)24-19(25)13-6-5-7-14(21)9-13/h5-7,9-12H,3-4,8H2,1-2H3,(H,24,25)
InChIKeyNCZDVRNNDUAPIF-UHFFFAOYSA-N
XLogP5.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 55.18
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

methyl N-(4-phenacylsulfanylphenyl)carbamate
CID 854467
N-[4-(difluoromethylsulfanyl)phenyl]-4-fluorobenzamide
CID 1548689
N-ethyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
CID 2540090
N-(3,5-dimethylphenyl)-2-(2-methoxyethylsulfanyl)benzamide
CID 2218434
N-tert-butyl-4-{[(phenylsulfanyl)acetyl]amino}benzamide
CID 976447
N-tert-butyl-3-[(2-phenylsulfanylacetyl)amino]benzamide
CID 977219
[2-(4-Carbamoylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2096345
2-(2-methoxyethylsulfanyl)-N-(2-propan-2-ylphenyl)benzamide
CID 2218450
N-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzamide
CID 2308454
S-[2-(2-fluoroanilino)-2-oxoethyl] benzenecarbothioate
CID 2354743
N-(3-acetylphenyl)-4-phenylsulfanylbutanamide
CID 2521773
S-(2-benzamidophenyl) 2-methylpropanethioate
CID 53374868

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate?
The IUPAC name of butyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate (CID 139689433) is butyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate.
What is the SMILES notation for butyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate?
The canonical SMILES for butyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate is CCCCOC(=O)C(C)Sc1cc(NC(=O)c2cccc(F)c2)c(F)cc1F.
What is the InChIKey of butyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate?
The InChIKey is NCZDVRNNDUAPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3S/c1-3-4-8-27-20(26)12(2)28-18-11-17(15(22)10-16(18)23)24-19(25)13-6-5-7-14(21)9-13/h5-7,9-12H,3-4,8H2,1-2H3,(H,24,25).
What are the key properties of butyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate?
butyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate has a molecular weight of 411.45 g/mol, XLogP of 5.18, 8 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-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate is sourced from PubChem (CID 139689433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).