methyl 6-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]hexanoate

C17H26N2O5S — CID 31840125

IUPACmethyl 6-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]hexanoate
SMILESCNS(=O)(=O)c1cc(C(=O)NCCCCCC(=O)OC)cc(C)c1C
InChIInChI=1S/C17H26N2O5S/c1-12-10-14(11-15(13(12)2)25(22,23)18-3)17(21)19-9-7-5-6-8-16(20)24-4/h10-11,18H,5-9H2,1-4H3,(H,19,21)
InChIKeyVKSLICMZDZYOBO-UHFFFAOYSA-N
MW370.47 g/mol
LogP1.67
Rot. Bonds9

About methyl 6-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]hexanoate

methyl 6-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]hexanoate (PubChem CID 31840125) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is methyl 6-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]hexanoate
PubChem CID31840125
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Namemethyl 6-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]hexanoate
SMILESCNS(=O)(=O)c1cc(C(=O)NCCCCCC(=O)OC)cc(C)c1C
InChIInChI=1S/C17H26N2O5S/c1-12-10-14(11-15(13(12)2)25(22,23)18-3)17(21)19-9-7-5-6-8-16(20)24-4/h10-11,18H,5-9H2,1-4H3,(H,19,21)
InChIKeyVKSLICMZDZYOBO-UHFFFAOYSA-N
XLogP1.67
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]hexanoate (CID 31840125) is methyl 6-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]hexanoate is CNS(=O)(=O)c1cc(C(=O)NCCCCCC(=O)OC)cc(C)c1C.
What is the InChIKey of methyl 6-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]hexanoate?
The InChIKey is VKSLICMZDZYOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-12-10-14(11-15(13(12)2)25(22,23)18-3)17(21)19-9-7-5-6-8-16(20)24-4/h10-11,18H,5-9H2,1-4H3,(H,19,21).
What are the key properties of methyl 6-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]hexanoate?
methyl 6-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]hexanoate has a molecular weight of 370.47 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]hexanoate is sourced from PubChem (CID 31840125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).