3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid

C13H21N3O4S — CID 63044572

IUPAC3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESCCn1cc(S(=O)(=O)NC2CCCC(C(=O)O)C2)nc1C
InChIInChI=1S/C13H21N3O4S/c1-3-16-8-12(14-9(16)2)21(19,20)15-11-6-4-5-10(7-11)13(17)18/h8,10-11,15H,3-7H2,1-2H3,(H,17,18)
InChIKeyYAVNJZVQZWIPIL-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.13
Rot. Bonds5

About 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid

3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 63044572) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID63044572
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESCCn1cc(S(=O)(=O)NC2CCCC(C(=O)O)C2)nc1C
InChIInChI=1S/C13H21N3O4S/c1-3-16-8-12(14-9(16)2)21(19,20)15-11-6-4-5-10(7-11)13(17)18/h8,10-11,15H,3-7H2,1-2H3,(H,17,18)
InChIKeyYAVNJZVQZWIPIL-UHFFFAOYSA-N
XLogP1.13
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide
CID 64591191
3-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66032749
1-ethyl-N-(4-hydroxycyclohexyl)-2-methylimidazole-4-sulfonamide
CID 62065886
N-(3-aminocyclobutyl)-1-ethyl-2-methylimidazole-4-sulfonamide
CID 62064635
1-ethyl-N-[2-(2-hydroxyethyl)cyclopentyl]-2-methylimidazole-4-sulfonamide
CID 136533396
N-[2-(aminomethyl)cyclopentyl]-1-ethyl-2-methylimidazole-4-sulfonamide
CID 55153288
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083384
1-ethyl-2-methyl-N-(2-methylpiperidin-3-yl)imidazole-4-sulfonamide
CID 79043531
N-[(3-chlorocyclohexyl)methyl]-1-ethyl-2-methylimidazole-4-sulfonamide
CID 106136042
methyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 115536277
1-ethyl-N-[1-(hydroxymethyl)cyclobutyl]-2-methylimidazole-4-sulfonamide
CID 104600270
N-(3-aminocyclobutyl)-2-methyl-1-propylimidazole-4-sulfonamide
CID 55030774

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid (CID 63044572) is 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid is CCn1cc(S(=O)(=O)NC2CCCC(C(=O)O)C2)nc1C.
What is the InChIKey of 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is YAVNJZVQZWIPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-3-16-8-12(14-9(16)2)21(19,20)15-11-6-4-5-10(7-11)13(17)18/h8,10-11,15H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 315.40 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63044572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).