1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid

C12H19N3O4S — CID 79373104

IUPAC1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid
SMILESCCn1cnc(S(=O)(=O)N2CCCCCC2C(=O)O)c1
InChIInChI=1S/C12H19N3O4S/c1-2-14-8-11(13-9-14)20(18,19)15-7-5-3-4-6-10(15)12(16)17/h8-10H,2-7H2,1H3,(H,16,17)
InChIKeyQGIATLHTECFLMC-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.92
Rot. Bonds4

About 1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid

1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid (PubChem CID 79373104) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid
PubChem CID79373104
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid
SMILESCCn1cnc(S(=O)(=O)N2CCCCCC2C(=O)O)c1
InChIInChI=1S/C12H19N3O4S/c1-2-14-8-11(13-9-14)20(18,19)15-7-5-3-4-6-10(15)12(16)17/h8-10H,2-7H2,1H3,(H,16,17)
InChIKeyQGIATLHTECFLMC-UHFFFAOYSA-N
XLogP0.92
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(1-ethylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 79373542
1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422076
ethyl 1-(1-ethylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate
CID 79372705
2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine
CID 80671484
1-(1-ethylimidazol-4-yl)sulfonylpyrrolidin-2-amine
CID 79372688
2-(1-ethylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 104985871
[1-(1-ethylimidazol-4-yl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 79372612
ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate
CID 20958581
4-(1-ethylimidazol-4-yl)sulfonylmorpholine-2-carboxylic acid
CID 79372670
methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 79476978
1-(1-ethylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 79373473
(2R)-1-(2-methyl-1-propylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923251

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid?
The IUPAC name of 1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid (CID 79373104) is 1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid.
What is the SMILES notation for 1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid?
The canonical SMILES for 1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid is CCn1cnc(S(=O)(=O)N2CCCCCC2C(=O)O)c1.
What is the InChIKey of 1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid?
The InChIKey is QGIATLHTECFLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-2-14-8-11(13-9-14)20(18,19)15-7-5-3-4-6-10(15)12(16)17/h8-10H,2-7H2,1H3,(H,16,17).
What are the key properties of 1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid?
1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid is sourced from PubChem (CID 79373104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).