2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate

C20H20BrF2NO3S — CID 139689724

IUPAC2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate
SMILESCC(C)COC(=O)C(C)Sc1cc(NC(=O)c2cccc(F)c2)c(F)cc1Br
InChIInChI=1S/C20H20BrF2NO3S/c1-11(2)10-27-20(26)12(3)28-18-9-17(16(23)8-15(18)21)24-19(25)13-5-4-6-14(22)7-13/h4-9,11-12H,10H2,1-3H3,(H,24,25)
InChIKeyZIZCAXLBSOEEPC-UHFFFAOYSA-N
MW472.35 g/mol
LogP5.66
Rot. Bonds7

About 2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate

2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate (PubChem CID 139689724) has the molecular formula C20H20BrF2NO3S and a molecular weight of 472.35 g/mol. Its IUPAC name is 2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate
PubChem CID139689724
Molecular FormulaC20H20BrF2NO3S
Molecular Weight472.35 g/mol
Exact Mass471.03
IUPAC Name2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate
SMILESCC(C)COC(=O)C(C)Sc1cc(NC(=O)c2cccc(F)c2)c(F)cc1Br
InChIInChI=1S/C20H20BrF2NO3S/c1-11(2)10-27-20(26)12(3)28-18-9-17(16(23)8-15(18)21)24-19(25)13-5-4-6-14(22)7-13/h4-9,11-12H,10H2,1-3H3,(H,24,25)
InChIKeyZIZCAXLBSOEEPC-UHFFFAOYSA-N
XLogP5.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.35
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689558
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139690057
propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689443
propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate
CID 139689473
butan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanyl-3-methylbutanoate
CID 139690267
propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate
CID 139690021
ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 139689614
O-propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]ethanethioate
CID 139689777
3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide
CID 126273948
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139690331
N-(5-amino-2,4-dimethylphenyl)-3-fluorobenzamide
CID 104757128
3-amino-N-(5-bromo-2,4-difluorophenyl)benzamide
CID 102852339

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate?
The IUPAC name of 2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate (CID 139689724) is 2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate.
What is the SMILES notation for 2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate?
The canonical SMILES for 2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate is CC(C)COC(=O)C(C)Sc1cc(NC(=O)c2cccc(F)c2)c(F)cc1Br.
What is the InChIKey of 2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate?
The InChIKey is ZIZCAXLBSOEEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF2NO3S/c1-11(2)10-27-20(26)12(3)28-18-9-17(16(23)8-15(18)21)24-19(25)13-5-4-6-14(22)7-13/h4-9,11-12H,10H2,1-3H3,(H,24,25).
What are the key properties of 2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate?
2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate has a molecular weight of 472.35 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate is sourced from PubChem (CID 139689724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).