methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate

C18H18ClNO4S — CID 43876416

IUPACmethyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C(C)Sc2ccc(OC)cc2)c1
InChIInChI=1S/C18H18ClNO4S/c1-11(25-14-7-5-13(23-2)6-8-14)17(21)20-16-10-12(18(22)24-3)4-9-15(16)19/h4-11H,1-3H3,(H,20,21)
InChIKeyGNMHSTYFFOAHGP-UHFFFAOYSA-N
MW379.87 g/mol
LogP4.25
Rot. Bonds6

About methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate

methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate (PubChem CID 43876416) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
PubChem CID43876416
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Namemethyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C(C)Sc2ccc(OC)cc2)c1
InChIInChI=1S/C18H18ClNO4S/c1-11(25-14-7-5-13(23-2)6-8-14)17(21)20-16-10-12(18(22)24-3)4-9-15(16)19/h4-11H,1-3H3,(H,20,21)
InChIKeyGNMHSTYFFOAHGP-UHFFFAOYSA-N
XLogP4.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 28574112
dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
CID 43885209
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 98667710
dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 32676593
methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 92672238
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 84919661
(2S)-N-(3-chloro-2-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 27971654
(2R)-N-(4-chloro-2-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 32676805
methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 126274130
dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate
CID 2957921
methyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate
CID 133215247
methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate
CID 51432434

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate (CID 43876416) is methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C(C)Sc2ccc(OC)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate?
The InChIKey is GNMHSTYFFOAHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-11(25-14-7-5-13(23-2)6-8-14)17(21)20-16-10-12(18(22)24-3)4-9-15(16)19/h4-11H,1-3H3,(H,20,21).
What are the key properties of methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate?
methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate has a molecular weight of 379.87 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 43876416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).