[2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

C19H21ClN2O5S — CID 2615233

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C19H21ClN2O5S/c1-3-12-6-5-7-13(4-2)18(12)22-17(23)11-27-19(24)14-8-9-15(20)16(10-14)28(21,25)26/h5-10H,3-4,11H2,1-2H3,(H,22,23)(H2,21,25,26)
InChIKeySPMSBNOIYHPYEN-UHFFFAOYSA-N
MW424.91 g/mol
LogP2.91
Rot. Bonds7

About [2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

[2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 2615233) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID2615233
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C19H21ClN2O5S/c1-3-12-6-5-7-13(4-2)18(12)22-17(23)11-27-19(24)14-8-9-15(20)16(10-14)28(21,25)26/h5-10H,3-4,11H2,1-2H3,(H,22,23)(H2,21,25,26)
InChIKeySPMSBNOIYHPYEN-UHFFFAOYSA-N
XLogP2.91
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 55317751
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16598073
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615177
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2116021
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16537917
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568901
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753193
[2-(2,6-diethylanilino)-2-oxoethyl] quinoxaline-6-carboxylate
CID 40991554
methyl 4-chloro-3-[[2-(2,6-diethylanilino)-2-oxoethyl]amino]benzoate
CID 109008060
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2565326
[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 3952415

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (CID 2615233) is [2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is SPMSBNOIYHPYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-3-12-6-5-7-13(4-2)18(12)22-17(23)11-27-19(24)14-8-9-15(20)16(10-14)28(21,25)26/h5-10H,3-4,11H2,1-2H3,(H,22,23)(H2,21,25,26).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
[2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 424.91 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 2615233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).