methyl 6-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]hexanoate

C18H27ClN2O5S — CID 31839407

IUPACmethyl 6-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]hexanoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCCCC(=O)OC)c1
InChIInChI=1S/C18H27ClN2O5S/c1-4-21(5-2)27(24,25)14-10-11-16(19)15(13-14)18(23)20-12-8-6-7-9-17(22)26-3/h10-11,13H,4-9,12H2,1-3H3,(H,20,23)
InChIKeyBVQZAMBZWZTKCK-UHFFFAOYSA-N
MW418.94 g/mol
LogP2.83
Rot. Bonds11

About methyl 6-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]hexanoate

methyl 6-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]hexanoate (PubChem CID 31839407) has the molecular formula C18H27ClN2O5S and a molecular weight of 418.94 g/mol. Its IUPAC name is methyl 6-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]hexanoate
PubChem CID31839407
Molecular FormulaC18H27ClN2O5S
Molecular Weight418.94 g/mol
Exact Mass418.13
IUPAC Namemethyl 6-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]hexanoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCCCC(=O)OC)c1
InChIInChI=1S/C18H27ClN2O5S/c1-4-21(5-2)27(24,25)14-10-11-16(19)15(13-14)18(23)20-12-8-6-7-9-17(22)26-3/h10-11,13H,4-9,12H2,1-3H3,(H,20,23)
InChIKeyBVQZAMBZWZTKCK-UHFFFAOYSA-N
XLogP2.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(diethylsulfamoyl)-N-(4-methoxybutyl)benzamide
CID 55716614
methyl 6-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]hexanoate
CID 46798864
2-chloro-5-(diethylsulfamoyl)-N-(3-methylbutyl)benzamide
CID 2677242
2-chloro-5-(diethylsulfamoyl)-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37394125
2-chloro-5-(diethylsulfamoyl)-N-(3-phenylsulfanylpropyl)benzamide
CID 27828585
2-chloro-N-[2-(2,6-dichlorophenyl)ethyl]-5-(diethylsulfamoyl)benzamide
CID 60566384
2-chloro-5-(diethylsulfamoyl)-N-(2-phenylethyl)benzamide
CID 7732727
2-chloro-5-(diethylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide
CID 42575730
2-chloro-5-(diethylsulfamoyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 55364284
N-(4-acetamidobutyl)-2-chloro-5-(dimethylsulfamoyl)benzamide
CID 110356795
2-chloro-5-(diethylsulfamoyl)-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 55803113
N-[2-(azepan-1-yl)ethyl]-2-chloro-5-(diethylsulfamoyl)benzamide
CID 46387530

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]hexanoate (CID 31839407) is methyl 6-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]hexanoate is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCCCC(=O)OC)c1.
What is the InChIKey of methyl 6-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]hexanoate?
The InChIKey is BVQZAMBZWZTKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O5S/c1-4-21(5-2)27(24,25)14-10-11-16(19)15(13-14)18(23)20-12-8-6-7-9-17(22)26-3/h10-11,13H,4-9,12H2,1-3H3,(H,20,23).
What are the key properties of methyl 6-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]hexanoate?
methyl 6-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]hexanoate has a molecular weight of 418.94 g/mol, XLogP of 2.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]hexanoate is sourced from PubChem (CID 31839407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).