[2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate

C17H17NO4S2 — CID 55490603

IUPAC[2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
SMILESCSc1ccc(NC(=O)COC(=O)c2ccc(S(C)=O)cc2)cc1
InChIInChI=1S/C17H17NO4S2/c1-23-14-7-5-13(6-8-14)18-16(19)11-22-17(20)12-3-9-15(10-4-12)24(2)21/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyVPKCWKVYPNQBHF-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.94
Rot. Bonds6

About [2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate

[2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate (PubChem CID 55490603) has the molecular formula C17H17NO4S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is [2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate.

Molecular Properties

Compound Name[2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
PubChem CID55490603
Molecular FormulaC17H17NO4S2
Molecular Weight363.46 g/mol
Exact Mass363.06
IUPAC Name[2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
SMILESCSc1ccc(NC(=O)COC(=O)c2ccc(S(C)=O)cc2)cc1
InChIInChI=1S/C17H17NO4S2/c1-23-14-7-5-13(6-8-14)18-16(19)11-22-17(20)12-3-9-15(10-4-12)24(2)21/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyVPKCWKVYPNQBHF-UHFFFAOYSA-N
XLogP2.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507903
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507934
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368314
[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 41163177
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507950
[2-(4-acetylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2628003
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507633
[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate
CID 2505523
(4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate
CID 2528078
3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507923

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate?
The IUPAC name of [2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate (CID 55490603) is [2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate.
What is the SMILES notation for [2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate?
The canonical SMILES for [2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate is CSc1ccc(NC(=O)COC(=O)c2ccc(S(C)=O)cc2)cc1.
What is the InChIKey of [2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate?
The InChIKey is VPKCWKVYPNQBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S2/c1-23-14-7-5-13(6-8-14)18-16(19)11-22-17(20)12-3-9-15(10-4-12)24(2)21/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of [2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate?
[2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate has a molecular weight of 363.46 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate is sourced from PubChem (CID 55490603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).