[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate

C19H26Cl2N2O5S — CID 3323439

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
SMILESCC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C19H26Cl2N2O5S/c1-13(2)11-22-29(26,27)17-9-14(15(20)10-16(17)21)19(25)28-12-18(24)23-7-5-3-4-6-8-23/h9-10,13,22H,3-8,11-12H2,1-2H3
InChIKeyUSPKYDKREBEYIK-UHFFFAOYSA-N
MW465.40 g/mol
LogP3.49
Rot. Bonds7

About [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate

[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate (PubChem CID 3323439) has the molecular formula C19H26Cl2N2O5S and a molecular weight of 465.40 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
PubChem CID3323439
Molecular FormulaC19H26Cl2N2O5S
Molecular Weight465.40 g/mol
Exact Mass464.09
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
SMILESCC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C19H26Cl2N2O5S/c1-13(2)11-22-29(26,27)17-9-14(15(20)10-16(17)21)19(25)28-12-18(24)23-7-5-3-4-6-8-23/h9-10,13,22H,3-8,11-12H2,1-2H3
InChIKeyUSPKYDKREBEYIK-UHFFFAOYSA-N
XLogP3.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 26918482
[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
2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoic acid
CID 877955
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 4557232
[2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 3553574
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
CID 25046588
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 6599296
(2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 2432075
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 23791825
2-(2-fluorophenoxy)ethyl 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 3281328

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate (CID 3323439) is [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate is CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCCCCC2)c(Cl)cc1Cl.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
The InChIKey is USPKYDKREBEYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N2O5S/c1-13(2)11-22-29(26,27)17-9-14(15(20)10-16(17)21)19(25)28-12-18(24)23-7-5-3-4-6-8-23/h9-10,13,22H,3-8,11-12H2,1-2H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate has a molecular weight of 465.40 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate is sourced from PubChem (CID 3323439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).