methyl 6-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]hexanoate

C18H27ClN2O5S — CID 46798864

IUPACmethyl 6-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cc(S(=O)(=O)N(C)C(C)C)ccc1Cl
InChIInChI=1S/C18H27ClN2O5S/c1-13(2)21(3)27(24,25)14-9-10-16(19)15(12-14)18(23)20-11-7-5-6-8-17(22)26-4/h9-10,12-13H,5-8,11H2,1-4H3,(H,20,23)
InChIKeyKUZJGCCZEMOGMH-UHFFFAOYSA-N
MW418.94 g/mol
LogP2.83
Rot. Bonds10

About methyl 6-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]hexanoate

methyl 6-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]hexanoate (PubChem CID 46798864) has the molecular formula C18H27ClN2O5S and a molecular weight of 418.94 g/mol. Its IUPAC name is methyl 6-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]hexanoate
PubChem CID46798864
Molecular FormulaC18H27ClN2O5S
Molecular Weight418.94 g/mol
Exact Mass418.13
IUPAC Namemethyl 6-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cc(S(=O)(=O)N(C)C(C)C)ccc1Cl
InChIInChI=1S/C18H27ClN2O5S/c1-13(2)21(3)27(24,25)14-9-10-16(19)15(12-14)18(23)20-11-7-5-6-8-17(22)26-4/h9-10,12-13H,5-8,11H2,1-4H3,(H,20,23)
InChIKeyKUZJGCCZEMOGMH-UHFFFAOYSA-N
XLogP2.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
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

methyl 6-[[2-chloro-5-(diethylsulfamoyl)benzoyl]amino]hexanoate
CID 31839407
2-chloro-N-(3-hydroxypropyl)-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 78854298
2-chloro-N-[2-(2-methoxyphenoxy)ethyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 46558858
2-chloro-5-(dimethylsulfamoyl)-N-(4-methylpentyl)benzamide
CID 32612809
N-(4-acetamidobutyl)-2-chloro-5-(dimethylsulfamoyl)benzamide
CID 110356795
2-chloro-5-(diethylsulfamoyl)-N-(4-methoxybutyl)benzamide
CID 55716614
2-chloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 9473189
methyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate
CID 55994276
methyl 5-[[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 55612422
2-chloro-N-(3,5-dimethoxyphenyl)-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55345679
2-chloro-N-[4-(4-chlorophenoxy)butyl]-5-(dimethylsulfamoyl)benzamide
CID 16567613
2-chloro-N-(4,4-dimethylpentyl)-5-(dimethylsulfamoyl)benzamide
CID 110617791

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]hexanoate (CID 46798864) is methyl 6-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]hexanoate is COC(=O)CCCCCNC(=O)c1cc(S(=O)(=O)N(C)C(C)C)ccc1Cl.
What is the InChIKey of methyl 6-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]hexanoate?
The InChIKey is KUZJGCCZEMOGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O5S/c1-13(2)21(3)27(24,25)14-9-10-16(19)15(12-14)18(23)20-11-7-5-6-8-17(22)26-4/h9-10,12-13H,5-8,11H2,1-4H3,(H,20,23).
What are the key properties of methyl 6-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]hexanoate?
methyl 6-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]hexanoate has a molecular weight of 418.94 g/mol, XLogP of 2.83, 10 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-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]hexanoate is sourced from PubChem (CID 46798864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).