[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate

C17H16ClNO4S — CID 11926927

IUPAC[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)c1ccccc1[S@](C)=O
InChIInChI=1S/C17H16ClNO4S/c1-11-9-12(18)7-8-14(11)19-16(20)10-23-17(21)13-5-3-4-6-15(13)24(2)22/h3-9H,10H2,1-2H3,(H,19,20)/t24-/m0/s1
InChIKeyIRRFUSLJKYPKNH-DEOSSOPVSA-N
MW365.84 g/mol
LogP3.18
Rot. Bonds5

About [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate (PubChem CID 11926927) has the molecular formula C17H16ClNO4S and a molecular weight of 365.84 g/mol. Its IUPAC name is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
PubChem CID11926927
Molecular FormulaC17H16ClNO4S
Molecular Weight365.84 g/mol
Exact Mass365.05
IUPAC Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)c1ccccc1[S@](C)=O
InChIInChI=1S/C17H16ClNO4S/c1-11-9-12(18)7-8-14(11)19-16(20)10-23-17(21)13-5-3-4-6-15(13)24(2)22/h3-9H,10H2,1-2H3,(H,19,20)/t24-/m0/s1
InChIKeyIRRFUSLJKYPKNH-DEOSSOPVSA-N
XLogP3.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926732
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859795
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891384
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926668
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926966
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927664
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927109
[2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926863
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate
CID 71823697
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624004
[2-(3-chloroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916172
[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfinylbenzoate
CID 17467396

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate (CID 11926927) is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The canonical SMILES for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate is Cc1cc(Cl)ccc1NC(=O)COC(=O)c1ccccc1[S@](C)=O.
What is the InChIKey of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The InChIKey is IRRFUSLJKYPKNH-DEOSSOPVSA-N. The full InChI is InChI=1S/C17H16ClNO4S/c1-11-9-12(18)7-8-14(11)19-16(20)10-23-17(21)13-5-3-4-6-15(13)24(2)22/h3-9H,10H2,1-2H3,(H,19,20)/t24-/m0/s1.
What are the key properties of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate has a molecular weight of 365.84 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate is sourced from PubChem (CID 11926927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).