[2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate

C21H23Cl2NO5S — CID 3553574

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
SMILESCCc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)NCC(C)C)c(Cl)cc2Cl)cc1
InChIInChI=1S/C21H23Cl2NO5S/c1-4-14-5-7-15(8-6-14)19(25)12-29-21(26)16-9-20(18(23)10-17(16)22)30(27,28)24-11-13(2)3/h5-10,13,24H,4,11-12H2,1-3H3
InChIKeyFWMCYSPQSHFNFR-UHFFFAOYSA-N
MW472.39 g/mol
LogP4.53
Rot. Bonds9

About [2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate

[2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate (PubChem CID 3553574) has the molecular formula C21H23Cl2NO5S and a molecular weight of 472.39 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
PubChem CID3553574
Molecular FormulaC21H23Cl2NO5S
Molecular Weight472.39 g/mol
Exact Mass471.07
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
SMILESCCc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)NCC(C)C)c(Cl)cc2Cl)cc1
InChIInChI=1S/C21H23Cl2NO5S/c1-4-14-5-7-15(8-6-14)19(25)12-29-21(26)16-9-20(18(23)10-17(16)22)30(27,28)24-11-13(2)3/h5-10,13,24H,4,11-12H2,1-3H3
InChIKeyFWMCYSPQSHFNFR-UHFFFAOYSA-N
XLogP4.53
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 2599609
[2-(ethoxycarbonylamino)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 5212779
[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 3323439
2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoic acid
CID 877955
2-(2-fluorophenoxy)ethyl 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 3281328
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 4557232
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 6599296
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 26918482
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823612
decyl 2,4-dichloro-5-(ethylsulfamoyl)benzoate
CID 59912480
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823745

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate (CID 3553574) is [2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate is CCc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)NCC(C)C)c(Cl)cc2Cl)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
The InChIKey is FWMCYSPQSHFNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO5S/c1-4-14-5-7-15(8-6-14)19(25)12-29-21(26)16-9-20(18(23)10-17(16)22)30(27,28)24-11-13(2)3/h5-10,13,24H,4,11-12H2,1-3H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
[2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate has a molecular weight of 472.39 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate is sourced from PubChem (CID 3553574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).