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

C17H16ClNO3S — CID 26240686

IUPACmethyl 3-[3-(2-chlorophenyl)sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCSc2ccccc2Cl)c1
InChIInChI=1S/C17H16ClNO3S/c1-22-17(21)12-5-4-6-13(11-12)19-16(20)9-10-23-15-8-3-2-7-14(15)18/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKeyFHNMOEHESOHWEF-UHFFFAOYSA-N
MW349.84 g/mol
LogP4.25
Rot. Bonds6

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

methyl 3-[3-(2-chlorophenyl)sulfanylpropanoylamino]benzoate (PubChem CID 26240686) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is methyl 3-[3-(2-chlorophenyl)sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-chlorophenyl)sulfanylpropanoylamino]benzoate
PubChem CID26240686
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Namemethyl 3-[3-(2-chlorophenyl)sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCSc2ccccc2Cl)c1
InChIInChI=1S/C17H16ClNO3S/c1-22-17(21)12-5-4-6-13(11-12)19-16(20)9-10-23-15-8-3-2-7-14(15)18/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKeyFHNMOEHESOHWEF-UHFFFAOYSA-N
XLogP4.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-chlorophenyl)sulfanylpropanoylamino]-N,N-dimethylbenzamide
CID 29331343
N-[3-(carbamoylamino)phenyl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 36823003
[2-(3-acetylanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 18293226
3-(2-chlorophenyl)sulfanyl-N-[3-(hydroxymethyl)phenyl]propanamide
CID 51891452
N-(4-acetylphenyl)-3-(2-chlorophenyl)sulfanylpropanamide
CID 26665399
4-[3-(2-chlorophenyl)sulfanylpropanoylamino]-N-methylbenzamide
CID 26679666
3-(2-chlorophenyl)sulfanyl-N-methoxypropanamide
CID 60700895
N-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide
CID 33026059
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
CID 100595486
N-(4-aminophenyl)-3-(2-chlorophenyl)sulfanylpropanamide
CID 28534611
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-chlorophenyl)sulfanylpropanoylamino]benzoate?
The IUPAC name of methyl 3-[3-(2-chlorophenyl)sulfanylpropanoylamino]benzoate (CID 26240686) is methyl 3-[3-(2-chlorophenyl)sulfanylpropanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(2-chlorophenyl)sulfanylpropanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-(2-chlorophenyl)sulfanylpropanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCSc2ccccc2Cl)c1.
What is the InChIKey of methyl 3-[3-(2-chlorophenyl)sulfanylpropanoylamino]benzoate?
The InChIKey is FHNMOEHESOHWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-22-17(21)12-5-4-6-13(11-12)19-16(20)9-10-23-15-8-3-2-7-14(15)18/h2-8,11H,9-10H2,1H3,(H,19,20).
What are the key properties of methyl 3-[3-(2-chlorophenyl)sulfanylpropanoylamino]benzoate?
methyl 3-[3-(2-chlorophenyl)sulfanylpropanoylamino]benzoate has a molecular weight of 349.84 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-chlorophenyl)sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 26240686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).