3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid

C12H12N4O4S — CID 77075340

IUPAC3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cncc(S(=O)(=O)NCc2cnc[nH]2)c1
InChIInChI=1S/C12H12N4O4S/c17-12(18)2-1-9-3-11(7-13-4-9)21(19,20)16-6-10-5-14-8-15-10/h1-5,7-8,16H,6H2,(H,14,15)(H,17,18)
InChIKeyPUVQIVWPQCYHLW-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.38
Rot. Bonds6

About 3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid

3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 77075340) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID77075340
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cncc(S(=O)(=O)NCc2cnc[nH]2)c1
InChIInChI=1S/C12H12N4O4S/c17-12(18)2-1-9-3-11(7-13-4-9)21(19,20)16-6-10-5-14-8-15-10/h1-5,7-8,16H,6H2,(H,14,15)(H,17,18)
InChIKeyPUVQIVWPQCYHLW-UHFFFAOYSA-N
XLogP0.38
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(2-amino-2-oxoethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76923030
3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76922859
3-[5-(cyclopropylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76922979
3-[5-[(1H-imidazol-5-ylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033632
3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77035798
(Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 97301543
3-[5-(1-cyclopropylethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76922893
3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76922838
3-[5-(dipropylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76923082
5-[(sulfamoylamino)methyl]-1H-imidazole
CID 57034342
3-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)-4-methylbenzenesulfonamide
CID 106069649
3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019640

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid (CID 77075340) is 3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1cncc(S(=O)(=O)NCc2cnc[nH]2)c1.
What is the InChIKey of 3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is PUVQIVWPQCYHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c17-12(18)2-1-9-3-11(7-13-4-9)21(19,20)16-6-10-5-14-8-15-10/h1-5,7-8,16H,6H2,(H,14,15)(H,17,18).
What are the key properties of 3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid?
3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 308.32 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77075340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).