[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate

C17H16ClNO5S — CID 2669391

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H16ClNO5S/c1-11-3-6-13(18)9-15(11)19-16(20)10-24-17(21)12-4-7-14(8-5-12)25(2,22)23/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyOTAVIFFLIGPXIP-UHFFFAOYSA-N
MW381.84 g/mol
LogP2.85
Rot. Bonds5

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 2669391) has the molecular formula C17H16ClNO5S and a molecular weight of 381.84 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID2669391
Molecular FormulaC17H16ClNO5S
Molecular Weight381.84 g/mol
Exact Mass381.04
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H16ClNO5S/c1-11-3-6-13(18)9-15(11)19-16(20)10-24-17(21)12-4-7-14(8-5-12)25(2,22)23/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyOTAVIFFLIGPXIP-UHFFFAOYSA-N
XLogP2.85
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499544
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
CID 956324
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670497
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588252
N-(5-chloro-2-methylphenyl)-2-(4-methylsulfonylphenoxy)acetamide
CID 78790672
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507889
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 55404196
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204321
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-(5-chloro-2-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 1088766
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623655

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate (CID 2669391) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate is Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is OTAVIFFLIGPXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5S/c1-11-3-6-13(18)9-15(11)19-16(20)10-24-17(21)12-4-7-14(8-5-12)25(2,22)23/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 381.84 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 2669391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).