methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate

C17H16BrNO3S — CID 55752693

IUPACmethyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCSc1ccccc1Br
InChIInChI=1S/C17H16BrNO3S/c1-22-17(21)12-6-2-4-8-14(12)19-16(20)10-11-23-15-9-5-3-7-13(15)18/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyBMEQXSXKHQPEHR-UHFFFAOYSA-N
MW394.29 g/mol
LogP4.36
Rot. Bonds6

About methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate

methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate (PubChem CID 55752693) has the molecular formula C17H16BrNO3S and a molecular weight of 394.29 g/mol. Its IUPAC name is methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate
PubChem CID55752693
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC Namemethyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCSc1ccccc1Br
InChIInChI=1S/C17H16BrNO3S/c1-22-17(21)12-6-2-4-8-14(12)19-16(20)10-11-23-15-9-5-3-7-13(15)18/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyBMEQXSXKHQPEHR-UHFFFAOYSA-N
XLogP4.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate
CID 109041303
N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]phenyl]benzamide
CID 55934002
4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide
CID 55538942
methyl 2-[[2-[(2-bromobenzoyl)amino]acetyl]amino]benzoate
CID 112999796
methyl 2-[(2-bromobenzoyl)amino]benzoate
CID 723592
methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]benzoate
CID 37472062
methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]benzoate
CID 2554185
methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate
CID 108941876
methyl 2-(7-aminoheptanoylamino)benzoate
CID 43579295
N-(2-amino-2-methylpropyl)-3-(2-bromophenyl)sulfanylpropanamide;hydrochloride
CID 119627225
methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110424083
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105955

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate?
The IUPAC name of methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate (CID 55752693) is methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCSc1ccccc1Br.
What is the InChIKey of methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate?
The InChIKey is BMEQXSXKHQPEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3S/c1-22-17(21)12-6-2-4-8-14(12)19-16(20)10-11-23-15-9-5-3-7-13(15)18/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate?
methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate has a molecular weight of 394.29 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 55752693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).