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

C18H18ClNO5S — CID 7849835

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)c(Cl)c1
InChIInChI=1S/C18H18ClNO5S/c1-11-4-7-16(15(19)8-11)20-17(21)10-25-18(22)14-9-13(26(3,23)24)6-5-12(14)2/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeySYGXZZHCVMGHIO-UHFFFAOYSA-N
MW395.86 g/mol
LogP3.16
Rot. Bonds5

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

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 7849835) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID7849835
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)c(Cl)c1
InChIInChI=1S/C18H18ClNO5S/c1-11-4-7-16(15(19)8-11)20-17(21)10-25-18(22)14-9-13(26(3,23)24)6-5-12(14)2/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeySYGXZZHCVMGHIO-UHFFFAOYSA-N
XLogP3.16
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 41164066
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849159
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849964
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519875
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849265
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849901
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849254
[2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503213
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7751982
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534707
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 7758284

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (CID 7849835) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(NC(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is SYGXZZHCVMGHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-11-4-7-16(15(19)8-11)20-17(21)10-25-18(22)14-9-13(26(3,23)24)6-5-12(14)2/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 395.86 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 7849835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).