methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate

C17H15BrFNO3S — CID 139689558

IUPACmethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1cc(NC(=O)c2ccccc2)c(F)cc1Br
InChIInChI=1S/C17H15BrFNO3S/c1-10(17(22)23-2)24-15-9-14(13(19)8-12(15)18)20-16(21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,20,21)
InChIKeySHOBVYBVNKONCZ-UHFFFAOYSA-N
MW412.28 g/mol
LogP4.49
Rot. Bonds5

About methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate

methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate (PubChem CID 139689558) has the molecular formula C17H15BrFNO3S and a molecular weight of 412.28 g/mol. Its IUPAC name is methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
PubChem CID139689558
Molecular FormulaC17H15BrFNO3S
Molecular Weight412.28 g/mol
Exact Mass410.99
IUPAC Namemethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1cc(NC(=O)c2ccccc2)c(F)cc1Br
InChIInChI=1S/C17H15BrFNO3S/c1-10(17(22)23-2)24-15-9-14(13(19)8-12(15)18)20-16(21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,20,21)
InChIKeySHOBVYBVNKONCZ-UHFFFAOYSA-N
XLogP4.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689443
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
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689969
propan-2-yl 2-(5-benzamido-2,4-difluorophenyl)sulfanylbutanoate
CID 139690098
ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689567
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139690057
methyl 2-[2-[(2,4-dibromophenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 60529613
propan-2-yl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689716
methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139690150
methyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate
CID 82841524
4-[(4-bromo-2,5-difluorophenyl)carbamoyl]benzoic acid
CID 107615306

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate (CID 139689558) is methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate is COC(=O)C(C)Sc1cc(NC(=O)c2ccccc2)c(F)cc1Br.
What is the InChIKey of methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The InChIKey is SHOBVYBVNKONCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO3S/c1-10(17(22)23-2)24-15-9-14(13(19)8-12(15)18)20-16(21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,20,21).
What are the key properties of methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate?
methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate has a molecular weight of 412.28 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 139689558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).