methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-chlorobenzoate

C16H13BrClNO3S — CID 24990740

IUPACmethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C16H13BrClNO3S/c1-22-16(21)13-7-4-11(18)8-14(13)19-15(20)9-23-12-5-2-10(17)3-6-12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyOWWIZICIPNGIIS-UHFFFAOYSA-N
MW414.71 g/mol
LogP4.62
Rot. Bonds5

About methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-chlorobenzoate

methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-chlorobenzoate (PubChem CID 24990740) has the molecular formula C16H13BrClNO3S and a molecular weight of 414.71 g/mol. Its IUPAC name is methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-chlorobenzoate
PubChem CID24990740
Molecular FormulaC16H13BrClNO3S
Molecular Weight414.71 g/mol
Exact Mass412.95
IUPAC Namemethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C16H13BrClNO3S/c1-22-16(21)13-7-4-11(18)8-14(13)19-15(20)9-23-12-5-2-10(17)3-6-12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyOWWIZICIPNGIIS-UHFFFAOYSA-N
XLogP4.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.71
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate
CID 4293405
2-[[1-Oxo-2-(phenylthio)ethyl]amino]benzoic acid methyl ester
CID 2272355
2-({[(4-Bromophenyl)sulfanyl]acetyl}amino)benzoic acid
CID 9504953
2-[[2-(4-Bromophenyl)sulfanyl-2-phenylacetyl]amino]-5-chlorobenzoic acid
CID 24986339
Dimethyl 2-({[(4-chlorobenzyl)thio]acetyl}amino)terephthalate
CID 1296132
5-Bromo-2-({[(4-chlorobenzyl)sulfanyl]acetyl}amino)benzoic acid
CID 1239105
Methyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate
CID 44443664
Ethyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate
CID 44443686
Propyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate
CID 44443690
Butyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate
CID 44577326
Methyl 2-({[(2,4-dichlorobenzyl)sulfanyl]acetyl}amino)benzoate
CID 2232176
2-[3-(3-Bromophenyl)ureido]-4-chlorobenzoic acid ethyl ester
CID 11406465

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-chlorobenzoate (CID 24990740) is methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)cc1NC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-chlorobenzoate?
The InChIKey is OWWIZICIPNGIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO3S/c1-22-16(21)13-7-4-11(18)8-14(13)19-15(20)9-23-12-5-2-10(17)3-6-12/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-chlorobenzoate?
methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-chlorobenzoate has a molecular weight of 414.71 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 24990740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).