(4-carbamoylphenyl)-(1H-imidazol-5-yl)methanesulfonic acid

C11H11N3O4S — CID 87182705

IUPAC(4-carbamoylphenyl)-(1H-imidazol-5-yl)methanesulfonic acid
SMILESNC(=O)c1ccc(C(c2cnc[nH]2)S(=O)(=O)O)cc1
InChIInChI=1S/C11H11N3O4S/c12-11(15)8-3-1-7(2-4-8)10(19(16,17)18)9-5-13-6-14-9/h1-6,10H,(H2,12,15)(H,13,14)(H,16,17,18)
InChIKeyLDQWPRHKIRJCBT-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.49
Rot. Bonds4

About (4-carbamoylphenyl)-(1H-imidazol-5-yl)methanesulfonic acid

(4-carbamoylphenyl)-(1H-imidazol-5-yl)methanesulfonic acid (PubChem CID 87182705) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is (4-carbamoylphenyl)-(1H-imidazol-5-yl)methanesulfonic acid.

Molecular Properties

Compound Name(4-carbamoylphenyl)-(1H-imidazol-5-yl)methanesulfonic acid
PubChem CID87182705
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name(4-carbamoylphenyl)-(1H-imidazol-5-yl)methanesulfonic acid
SMILESNC(=O)c1ccc(C(c2cnc[nH]2)S(=O)(=O)O)cc1
InChIInChI=1S/C11H11N3O4S/c12-11(15)8-3-1-7(2-4-8)10(19(16,17)18)9-5-13-6-14-9/h1-6,10H,(H2,12,15)(H,13,14)(H,16,17,18)
InChIKeyLDQWPRHKIRJCBT-UHFFFAOYSA-N
XLogP0.49
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1H-imidazol-5-yl)ethylsulfamoyl]benzamide
CID 65231463
4-[(1H-imidazol-5-ylmethylamino)methyl]benzamide
CID 62999360
methyl 2-amino-2-(1H-imidazol-5-yl)acetate
CID 20624250
bis(1H-imidazol-5-amine);sulfuric acid
CID 159489796
4-[bromo(hydroxy)methyl]benzamide
CID 142783477
4-(1-hydroxyethyl)benzamide
CID 22716490
4-[(1S,2S)-1-amino-2-hydroxypropyl]benzamide
CID 130706174
4-[(1R,2S)-1-amino-2-hydroxypropyl]benzamide
CID 131145263
potassium;benzene-1,4-dicarboxamide;hydride
CID 174539787
[3-(1H-imidazol-5-yl)-3-(4-methylphenyl)propoxy]urea
CID 57240251
4-(2-amino-1-bromo-2-oxoethyl)benzamide
CID 170359272
3-amino-3-(4-carbamoylphenyl)propanoic acid
CID 84675902

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)-(1H-imidazol-5-yl)methanesulfonic acid?
The IUPAC name of (4-carbamoylphenyl)-(1H-imidazol-5-yl)methanesulfonic acid (CID 87182705) is (4-carbamoylphenyl)-(1H-imidazol-5-yl)methanesulfonic acid.
What is the SMILES notation for (4-carbamoylphenyl)-(1H-imidazol-5-yl)methanesulfonic acid?
The canonical SMILES for (4-carbamoylphenyl)-(1H-imidazol-5-yl)methanesulfonic acid is NC(=O)c1ccc(C(c2cnc[nH]2)S(=O)(=O)O)cc1.
What is the InChIKey of (4-carbamoylphenyl)-(1H-imidazol-5-yl)methanesulfonic acid?
The InChIKey is LDQWPRHKIRJCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c12-11(15)8-3-1-7(2-4-8)10(19(16,17)18)9-5-13-6-14-9/h1-6,10H,(H2,12,15)(H,13,14)(H,16,17,18).
What are the key properties of (4-carbamoylphenyl)-(1H-imidazol-5-yl)methanesulfonic acid?
(4-carbamoylphenyl)-(1H-imidazol-5-yl)methanesulfonic acid has a molecular weight of 281.29 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)-(1H-imidazol-5-yl)methanesulfonic acid is sourced from PubChem (CID 87182705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).