methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-methylbenzoate

C18H18ClNO3S — CID 1321611

IUPACmethyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO3S/c1-12-3-4-13(18(22)23-2)11-16(12)20-17(21)9-10-24-15-7-5-14(19)6-8-15/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyWZOFOEISFISCJR-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.56
Rot. Bonds6

About methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-methylbenzoate

methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-methylbenzoate (PubChem CID 1321611) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-methylbenzoate
PubChem CID1321611
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Namemethyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO3S/c1-12-3-4-13(18(22)23-2)11-16(12)20-17(21)9-10-24-15-7-5-14(19)6-8-15/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyWZOFOEISFISCJR-UHFFFAOYSA-N
XLogP4.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-{[(benzylsulfanyl)acetyl]amino}benzoate
CID 685912
4-[(4-Chlorophenyl)thio]-3-(propionylamino)benzoic acid
CID 4166432
2-[[1-Oxo-2-(phenylthio)ethyl]amino]benzoic acid methyl ester
CID 2272355
2-(2-Phenylsulfanyl-acetylamino)-benzoic acid ethyl ester
CID 846473
Methyl 2-({[(4-methylphenyl)sulfanyl]acetyl}amino)benzoate
CID 904035
Dimethyl 2-{[(benzylsulfonyl)acetyl]amino}terephthalate
CID 1292108
(2-Anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2348253
Dimethyl 5-[({1-[(4-chlorophenyl)sulfonyl]cyclopropyl}carbonyl)amino]isophthalate
CID 12005070
(2-chlorophenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 18080517
Methyl 2-[({1-[(4-chlorophenyl)sulfonyl]cyclopropyl}carbonyl)amino]benzoate
CID 22429125
Methyl 4-{[(2-anilino-2-oxoethyl)thio]methyl}benzoate
CID 734342
3-({[(4-Chlorobenzyl)sulfanyl]acetyl}amino)benzoic acid
CID 880215

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-methylbenzoate (CID 1321611) is methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CCSc2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-methylbenzoate?
The InChIKey is WZOFOEISFISCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-12-3-4-13(18(22)23-2)11-16(12)20-17(21)9-10-24-15-7-5-14(19)6-8-15/h3-8,11H,9-10H2,1-2H3,(H,20,21).
What are the key properties of methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-methylbenzoate?
methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-methylbenzoate has a molecular weight of 363.87 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-methylbenzoate is sourced from PubChem (CID 1321611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).