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

C12H21N3O4S — CID 79373929

IUPACmethyl 6-[(1-ethylimidazol-4-yl)sulfonylamino]hexanoate
SMILESCCn1cnc(S(=O)(=O)NCCCCCC(=O)OC)c1
InChIInChI=1S/C12H21N3O4S/c1-3-15-9-11(13-10-15)20(17,18)14-8-6-4-5-7-12(16)19-2/h9-10,14H,3-8H2,1-2H3
InChIKeyFGVNYTJHLLAEFZ-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.91
Rot. Bonds9

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

methyl 6-[(1-ethylimidazol-4-yl)sulfonylamino]hexanoate (PubChem CID 79373929) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 6-[(1-ethylimidazol-4-yl)sulfonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(1-ethylimidazol-4-yl)sulfonylamino]hexanoate
PubChem CID79373929
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Namemethyl 6-[(1-ethylimidazol-4-yl)sulfonylamino]hexanoate
SMILESCCn1cnc(S(=O)(=O)NCCCCCC(=O)OC)c1
InChIInChI=1S/C12H21N3O4S/c1-3-15-9-11(13-10-15)20(17,18)14-8-6-4-5-7-12(16)19-2/h9-10,14H,3-8H2,1-2H3
InChIKeyFGVNYTJHLLAEFZ-UHFFFAOYSA-N
XLogP0.91
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.91
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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Related Compounds

methyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate
CID 62374971
N-(5-aminopentyl)-1-ethylimidazole-4-sulfonamide
CID 79373974
N-(4-chlorobutyl)-1-ethylimidazole-4-sulfonamide
CID 106846497
3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid
CID 79373798
methyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate
CID 79372792
1-ethyl-N-(3-hydroxy-4-methoxybutyl)imidazole-4-sulfonamide
CID 113343424
N-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide
CID 79373407
N-(2-azidoethyl)-1-ethylimidazole-4-sulfonamide
CID 79373404
2-[[2-[(1-ethylimidazol-4-yl)sulfonylamino]acetyl]amino]acetic acid
CID 79373274
methyl 7-(pyridin-3-ylsulfonylamino)heptanoate
CID 87038191
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
4-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylbutanoic acid
CID 81066185

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1-ethylimidazol-4-yl)sulfonylamino]hexanoate?
The IUPAC name of methyl 6-[(1-ethylimidazol-4-yl)sulfonylamino]hexanoate (CID 79373929) is methyl 6-[(1-ethylimidazol-4-yl)sulfonylamino]hexanoate.
What is the SMILES notation for methyl 6-[(1-ethylimidazol-4-yl)sulfonylamino]hexanoate?
The canonical SMILES for methyl 6-[(1-ethylimidazol-4-yl)sulfonylamino]hexanoate is CCn1cnc(S(=O)(=O)NCCCCCC(=O)OC)c1.
What is the InChIKey of methyl 6-[(1-ethylimidazol-4-yl)sulfonylamino]hexanoate?
The InChIKey is FGVNYTJHLLAEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-3-15-9-11(13-10-15)20(17,18)14-8-6-4-5-7-12(16)19-2/h9-10,14H,3-8H2,1-2H3.
What are the key properties of methyl 6-[(1-ethylimidazol-4-yl)sulfonylamino]hexanoate?
methyl 6-[(1-ethylimidazol-4-yl)sulfonylamino]hexanoate has a molecular weight of 303.38 g/mol, XLogP of 0.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1-ethylimidazol-4-yl)sulfonylamino]hexanoate is sourced from PubChem (CID 79373929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).