1-[2-(3-methoxypropylsulfonylamino)ethyl]imidazole-4-carboxylic acid

C10H17N3O5S — CID 107498077

IUPAC1-[2-(3-methoxypropylsulfonylamino)ethyl]imidazole-4-carboxylic acid
SMILESCOCCCS(=O)(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C10H17N3O5S/c1-18-5-2-6-19(16,17)12-3-4-13-7-9(10(14)15)11-8-13/h7-8,12H,2-6H2,1H3,(H,14,15)
InChIKeyFMPNBOKOYIZWJR-UHFFFAOYSA-N
MW291.33 g/mol
LogP-0.46
Rot. Bonds9

About 1-[2-(3-methoxypropylsulfonylamino)ethyl]imidazole-4-carboxylic acid

1-[2-(3-methoxypropylsulfonylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107498077) has the molecular formula C10H17N3O5S and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-[2-(3-methoxypropylsulfonylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methoxypropylsulfonylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID107498077
Molecular FormulaC10H17N3O5S
Molecular Weight291.33 g/mol
Exact Mass291.09
IUPAC Name1-[2-(3-methoxypropylsulfonylamino)ethyl]imidazole-4-carboxylic acid
SMILESCOCCCS(=O)(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C10H17N3O5S/c1-18-5-2-6-19(16,17)12-3-4-13-7-9(10(14)15)11-8-13/h7-8,12H,2-6H2,1H3,(H,14,15)
InChIKeyFMPNBOKOYIZWJR-UHFFFAOYSA-N
XLogP-0.46
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminoethyl)-1H-imidazole-4-carboxylic acid dihydrochloride
CID 165991345
1-(2-aminoethyl)-1H-imidazole-5-carboxylic acid dihydrochloride
CID 166000411
2-(Aminomethyl)-1-methyl-1H-imidazole-4-carboxylic acid
CID 20439331
1-(2-aminoethyl)-1H-imidazole-5-carboxylic acid
CID 83479766
1-[2-(Trifluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid
CID 107497731
1-[2-(Difluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid
CID 107497760
1-[2-(2,2,2-Trifluoroethylsulfamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497815
1-[2-(4,4,4-Trifluorobutylsulfonylamino)ethyl]imidazole-4-carboxylic acid
CID 107497868
2-[[(4,4-Difluorocyclohexyl)sulfonylamino]methyl]-3-methylimidazole-4-carboxylic acid
CID 166399972
1-(Dimethylsulfamoyl)imidazole-4-carboxylic acid
CID 19002093
1-Methyl-2-isopropylamino-4-carboxyimidazole
CID 19698823
2-{[(2-Methoxy-ethyl)-methyl-amino]-methyl}-3-methyl-3H-imidazole-4-carboxylic acid
CID 58592605

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxypropylsulfonylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-methoxypropylsulfonylamino)ethyl]imidazole-4-carboxylic acid (CID 107498077) is 1-[2-(3-methoxypropylsulfonylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methoxypropylsulfonylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-methoxypropylsulfonylamino)ethyl]imidazole-4-carboxylic acid is COCCCS(=O)(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-(3-methoxypropylsulfonylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is FMPNBOKOYIZWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O5S/c1-18-5-2-6-19(16,17)12-3-4-13-7-9(10(14)15)11-8-13/h7-8,12H,2-6H2,1H3,(H,14,15).
What are the key properties of 1-[2-(3-methoxypropylsulfonylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(3-methoxypropylsulfonylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of -0.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxypropylsulfonylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107498077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).