(2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate

C17H22Cl2N2O6S — CID 2099376

IUPAC(2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
SMILESCC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCOCC2)c(Cl)cc1Cl
InChIInChI=1S/C17H22Cl2N2O6S/c1-11(2)9-20-28(24,25)15-7-12(13(18)8-14(15)19)17(23)27-10-16(22)21-3-5-26-6-4-21/h7-8,11,20H,3-6,9-10H2,1-2H3
InChIKeyQJCQUVIHRNDFCF-UHFFFAOYSA-N
MW453.34 g/mol
LogP1.94
Rot. Bonds7

About (2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate

(2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate (PubChem CID 2099376) has the molecular formula C17H22Cl2N2O6S and a molecular weight of 453.34 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
PubChem CID2099376
Molecular FormulaC17H22Cl2N2O6S
Molecular Weight453.34 g/mol
Exact Mass452.06
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
SMILESCC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCOCC2)c(Cl)cc1Cl
InChIInChI=1S/C17H22Cl2N2O6S/c1-11(2)9-20-28(24,25)15-7-12(13(18)8-14(15)19)17(23)27-10-16(22)21-3-5-26-6-4-21/h7-8,11,20H,3-6,9-10H2,1-2H3
InChIKeyQJCQUVIHRNDFCF-UHFFFAOYSA-N
XLogP1.94
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-Oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 2534457
4-Chloro-3-(1-pyrrolidinylsulfonyl)benzoic acid [2-(butylamino)-2-oxoethyl] ester
CID 2434904
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2114721
(2-Morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 2432075
[2-(Cyclohexylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2433528
[2-(Butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2461830
[2-(Cyclohexylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514244
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2534754
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 4370508
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4622087
[2-(Cyclopropylamino)-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 4681219
[2-Oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 7044391

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate (CID 2099376) is (2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate is CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCOCC2)c(Cl)cc1Cl.
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
The InChIKey is QJCQUVIHRNDFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O6S/c1-11(2)9-20-28(24,25)15-7-12(13(18)8-14(15)19)17(23)27-10-16(22)21-3-5-26-6-4-21/h7-8,11,20H,3-6,9-10H2,1-2H3.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
(2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate has a molecular weight of 453.34 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate is sourced from PubChem (CID 2099376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).