[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate

C20H23ClN2O5S — CID 7044367

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)cc2Cl)c1
InChIInChI=1S/C20H23ClN2O5S/c1-4-23(5-2)29(26,27)16-8-6-7-15(12-16)20(25)28-13-19(24)22-18-10-9-14(3)11-17(18)21/h6-12H,4-5,13H2,1-3H3,(H,22,24)
InChIKeyVEUPINUKMDACRY-UHFFFAOYSA-N
MW438.93 g/mol
LogP3.47
Rot. Bonds8

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate (PubChem CID 7044367) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
PubChem CID7044367
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)cc2Cl)c1
InChIInChI=1S/C20H23ClN2O5S/c1-4-23(5-2)29(26,27)16-8-6-7-15(12-16)20(25)28-13-19(24)22-18-10-9-14(3)11-17(18)21/h6-12H,4-5,13H2,1-3H3,(H,22,24)
InChIKeyVEUPINUKMDACRY-UHFFFAOYSA-N
XLogP3.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612544
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505971
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536329
[2-(2-chloroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557633
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753772
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505674
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563169
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7483419
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2689622
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-methylbenzoate
CID 7971596
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 41197594
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2506002

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate (CID 7044367) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)cc2Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is VEUPINUKMDACRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-4-23(5-2)29(26,27)16-8-6-7-15(12-16)20(25)28-13-19(24)22-18-10-9-14(3)11-17(18)21/h6-12H,4-5,13H2,1-3H3,(H,22,24).
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 438.93 g/mol, XLogP of 3.47, 8 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] 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 7044367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).