methyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate

C11H19N3O4S — CID 62374971

IUPACmethyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C11H19N3O4S/c1-14-8-10(12-9-14)19(16,17)13-7-5-3-4-6-11(15)18-2/h8-9,13H,3-7H2,1-2H3
InChIKeyPEPGXIIMBONTCY-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.43
Rot. Bonds8

About methyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate

methyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate (PubChem CID 62374971) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is methyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate
PubChem CID62374971
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Namemethyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C11H19N3O4S/c1-14-8-10(12-9-14)19(16,17)13-7-5-3-4-6-11(15)18-2/h8-9,13H,3-7H2,1-2H3
InChIKeyPEPGXIIMBONTCY-UHFFFAOYSA-N
XLogP0.43
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate?
The IUPAC name of methyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate (CID 62374971) is methyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate.
What is the SMILES notation for methyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate?
The canonical SMILES for methyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate is COC(=O)CCCCCNS(=O)(=O)c1cn(C)cn1.
What is the InChIKey of methyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate?
The InChIKey is PEPGXIIMBONTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-14-8-10(12-9-14)19(16,17)13-7-5-3-4-6-11(15)18-2/h8-9,13H,3-7H2,1-2H3.
What are the key properties of methyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate?
methyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate has a molecular weight of 289.36 g/mol, XLogP of 0.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate is sourced from PubChem (CID 62374971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).