methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbenzoate

C18H18ClNO3S — CID 2205425

IUPACmethyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H18ClNO3S/c1-12-15(18(22)23-2)4-3-5-16(12)20-17(21)10-11-24-14-8-6-13(19)7-9-14/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyVOTOJUHHFRJYGU-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.56
Rot. Bonds6

About methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbenzoate

methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbenzoate (PubChem CID 2205425) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbenzoate
PubChem CID2205425
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Namemethyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H18ClNO3S/c1-12-15(18(22)23-2)4-3-5-16(12)20-17(21)10-11-24-14-8-6-13(19)7-9-14/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyVOTOJUHHFRJYGU-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
3-({[(2,4-Dichlorobenzyl)thio]acetyl}amino)-2-methylbenzoic acid
CID 2204187
4-[(4-Chlorophenyl)thio]-3-(propionylamino)benzoic acid
CID 4166432
Methyl 2-methyl-3-[(2-thienylcarbonyl)amino]benzoate
CID 888367
2-[[1-Oxo-2-(phenylthio)ethyl]amino]benzoic acid methyl ester
CID 2272355
Methyl 2-[(3-{[(benzylthio)acetyl]amino}-2-methylbenzoyl)amino]benzoate
CID 2233799
(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
3-{[(Benzylsulfanyl)acetyl]amino}-2-methylbenzoic acid
CID 974918
2-({[(4-Chlorophenyl)sulfanyl]acetyl}amino)benzoic acid
CID 816087

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbenzoate (CID 2205425) is methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1C.
What is the InChIKey of methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbenzoate?
The InChIKey is VOTOJUHHFRJYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-12-15(18(22)23-2)4-3-5-16(12)20-17(21)10-11-24-14-8-6-13(19)7-9-14/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbenzoate?
methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-2-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]-2-methylbenzoate is sourced from PubChem (CID 2205425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).