5-(1-methylimidazol-2-yl)sulfonylpentanoic acid

C9H14N2O4S — CID 91622040

IUPAC5-(1-methylimidazol-2-yl)sulfonylpentanoic acid
SMILESCn1ccnc1S(=O)(=O)CCCCC(=O)O
InChIInChI=1S/C9H14N2O4S/c1-11-6-5-10-9(11)16(14,15)7-3-2-4-8(12)13/h5-6H,2-4,7H2,1H3,(H,12,13)
InChIKeyNCGNSAPSKCTQHF-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.45
Rot. Bonds6

About 5-(1-methylimidazol-2-yl)sulfonylpentanoic acid

5-(1-methylimidazol-2-yl)sulfonylpentanoic acid (PubChem CID 91622040) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 5-(1-methylimidazol-2-yl)sulfonylpentanoic acid.

Molecular Properties

Compound Name5-(1-methylimidazol-2-yl)sulfonylpentanoic acid
PubChem CID91622040
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name5-(1-methylimidazol-2-yl)sulfonylpentanoic acid
SMILESCn1ccnc1S(=O)(=O)CCCCC(=O)O
InChIInChI=1S/C9H14N2O4S/c1-11-6-5-10-9(11)16(14,15)7-3-2-4-8(12)13/h5-6H,2-4,7H2,1H3,(H,12,13)
InChIKeyNCGNSAPSKCTQHF-UHFFFAOYSA-N
XLogP0.45
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-(1-methylimidazol-2-yl)sulfonylpropan-1-amine
CID 141130547
4-(1-methylimidazol-2-yl)sulfonylbutanenitrile
CID 75499829
10-(1-methylimidazol-2-yl)decanoic acid
CID 69479217
4-(1-methylimidazol-2-yl)butanoic acid;hydrobromide
CID 175058190
2-[4-(1-methylimidazol-2-yl)sulfonylbutylsulfonyl]-4,5-diphenyl-1H-imidazole
CID 23175642
1-methylimidazole-2-sulfonic acid;hydrochloride
CID 174969416
7-(2-methylimidazol-1-yl)heptanoic acid
CID 12870527
5-[2-(1-methylimidazol-2-yl)sulfonylethyl]-1,3-thiazole
CID 141083646
4-(1-methylimidazol-2-yl)-4-oxobutanoic acid
CID 80503766
7-(benzenesulfonyl)heptanoic acid
CID 70396928
3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid
CID 61493428
4-amino-5-(1-methylimidazol-2-yl)pentanoic acid
CID 62962598

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylimidazol-2-yl)sulfonylpentanoic acid?
The IUPAC name of 5-(1-methylimidazol-2-yl)sulfonylpentanoic acid (CID 91622040) is 5-(1-methylimidazol-2-yl)sulfonylpentanoic acid.
What is the SMILES notation for 5-(1-methylimidazol-2-yl)sulfonylpentanoic acid?
The canonical SMILES for 5-(1-methylimidazol-2-yl)sulfonylpentanoic acid is Cn1ccnc1S(=O)(=O)CCCCC(=O)O.
What is the InChIKey of 5-(1-methylimidazol-2-yl)sulfonylpentanoic acid?
The InChIKey is NCGNSAPSKCTQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-11-6-5-10-9(11)16(14,15)7-3-2-4-8(12)13/h5-6H,2-4,7H2,1H3,(H,12,13).
What are the key properties of 5-(1-methylimidazol-2-yl)sulfonylpentanoic acid?
5-(1-methylimidazol-2-yl)sulfonylpentanoic acid has a molecular weight of 246.29 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylimidazol-2-yl)sulfonylpentanoic acid is sourced from PubChem (CID 91622040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).