propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate

C20H21BrFNO3S — CID 139689443

IUPACpropan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
SMILESCCC(Sc1cc(NC(=O)c2ccccc2)c(F)cc1Br)C(=O)OC(C)C
InChIInChI=1S/C20H21BrFNO3S/c1-4-17(20(25)26-12(2)3)27-18-11-16(15(22)10-14(18)21)23-19(24)13-8-6-5-7-9-13/h5-12,17H,4H2,1-3H3,(H,23,24)
InChIKeyLWHLYSZZLFUYIC-UHFFFAOYSA-N
MW454.36 g/mol
LogP5.66
Rot. Bonds7

About propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate

propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate (PubChem CID 139689443) has the molecular formula C20H21BrFNO3S and a molecular weight of 454.36 g/mol. Its IUPAC name is propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
PubChem CID139689443
Molecular FormulaC20H21BrFNO3S
Molecular Weight454.36 g/mol
Exact Mass453.04
IUPAC Namepropan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
SMILESCCC(Sc1cc(NC(=O)c2ccccc2)c(F)cc1Br)C(=O)OC(C)C
InChIInChI=1S/C20H21BrFNO3S/c1-4-17(20(25)26-12(2)3)27-18-11-16(15(22)10-14(18)21)23-19(24)13-8-6-5-7-9-13/h5-12,17H,4H2,1-3H3,(H,23,24)
InChIKeyLWHLYSZZLFUYIC-UHFFFAOYSA-N
XLogP5.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate
CID 139690098
methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689558
propan-2-yl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylbutanoate
CID 139689473
propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689716
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689969
propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139689964
2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate
CID 139689724
ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 139689614
butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139689859
propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689814
propan-2-yl 2-[2-chloro-4-fluoro-5-(3-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701699
butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139690133

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The IUPAC name of propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate (CID 139689443) is propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate.
What is the SMILES notation for propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The canonical SMILES for propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate is CCC(Sc1cc(NC(=O)c2ccccc2)c(F)cc1Br)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The InChIKey is LWHLYSZZLFUYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNO3S/c1-4-17(20(25)26-12(2)3)27-18-11-16(15(22)10-14(18)21)23-19(24)13-8-6-5-7-9-13/h5-12,17H,4H2,1-3H3,(H,23,24).
What are the key properties of propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate?
propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate has a molecular weight of 454.36 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 propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 139689443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).