[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

C17H16ClNO3S — CID 2371279

IUPAC[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C17H16ClNO3S/c1-19(12-6-4-3-5-7-12)16(20)11-22-17(21)14-10-13(23-2)8-9-15(14)18/h3-10H,11H2,1-2H3
InChIKeyZXZSBNPMRGRBIP-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.88
Rot. Bonds5

About [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 2371279) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID2371279
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C17H16ClNO3S/c1-19(12-6-4-3-5-7-12)16(20)11-22-17(21)14-10-13(23-2)8-9-15(14)18/h3-10H,11H2,1-2H3
InChIKeyZXZSBNPMRGRBIP-UHFFFAOYSA-N
XLogP3.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (CID 2371279) is [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)OCC(=O)N(C)c2ccccc2)c1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is ZXZSBNPMRGRBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-19(12-6-4-3-5-7-12)16(20)11-22-17(21)14-10-13(23-2)8-9-15(14)18/h3-10H,11H2,1-2H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 349.84 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 2371279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).