[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate

C21H24ClNO6S — CID 32829104

IUPAC[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)OCC(=O)c2ccc(OC)c(Cl)c2)c1
InChIInChI=1S/C21H24ClNO6S/c1-5-23(6-2)30(26,27)16-9-7-14(3)17(12-16)21(25)29-13-19(24)15-8-10-20(28-4)18(22)11-15/h7-12H,5-6,13H2,1-4H3
InChIKeyPAWQUOPKIPAWOA-UHFFFAOYSA-N
MW453.94 g/mol
LogP3.73
Rot. Bonds9

About [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate (PubChem CID 32829104) has the molecular formula C21H24ClNO6S and a molecular weight of 453.94 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
PubChem CID32829104
Molecular FormulaC21H24ClNO6S
Molecular Weight453.94 g/mol
Exact Mass453.10
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)OCC(=O)c2ccc(OC)c(Cl)c2)c1
InChIInChI=1S/C21H24ClNO6S/c1-5-23(6-2)30(26,27)16-9-7-14(3)17(12-16)21(25)29-13-19(24)15-8-10-20(28-4)18(22)11-15/h7-12H,5-6,13H2,1-4H3
InChIKeyPAWQUOPKIPAWOA-UHFFFAOYSA-N
XLogP3.73
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849220
[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510343
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505649
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7626940
3-chloro-N-[4-(diethylsulfamoyl)phenyl]-4-methoxybenzamide
CID 100560021
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55373207
4-O-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7488857
[2-(cyclopropylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902029
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512574
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 7981376
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8569196
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55320330

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate (CID 32829104) is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate is CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)OCC(=O)c2ccc(OC)c(Cl)c2)c1.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate?
The InChIKey is PAWQUOPKIPAWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO6S/c1-5-23(6-2)30(26,27)16-9-7-14(3)17(12-16)21(25)29-13-19(24)15-8-10-20(28-4)18(22)11-15/h7-12H,5-6,13H2,1-4H3.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate?
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate has a molecular weight of 453.94 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 32829104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).