3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid

C12H12N4O4S — CID 77021109

IUPAC3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid
SMILESCc1ncc(S(=O)(=O)Nc2cccc(C=CC(=O)O)n2)[nH]1
InChIInChI=1S/C12H12N4O4S/c1-8-13-7-11(14-8)21(19,20)16-10-4-2-3-9(15-10)5-6-12(17)18/h2-7H,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyFKRMKXHLCLGMOB-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.01
Rot. Bonds5

About 3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid

3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid (PubChem CID 77021109) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid
PubChem CID77021109
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid
SMILESCc1ncc(S(=O)(=O)Nc2cccc(C=CC(=O)O)n2)[nH]1
InChIInChI=1S/C12H12N4O4S/c1-8-13-7-11(14-8)21(19,20)16-10-4-2-3-9(15-10)5-6-12(17)18/h2-7H,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyFKRMKXHLCLGMOB-UHFFFAOYSA-N
XLogP1.01
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.01
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-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77021340
(E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid
CID 102822148
(E)-3-[6-(sulfamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 114959594
3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77045165
3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 54971386
(E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 114816709
3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77072873
3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid
CID 62999270
3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 76906299
2-methyl-N-(3-methylphenyl)-1H-imidazole-5-sulfonamide
CID 63000163
N-(2,6-dibromophenyl)-2-methyl-1H-imidazole-5-sulfonamide
CID 104922595
(E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid
CID 94230843

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid (CID 77021109) is 3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid is Cc1ncc(S(=O)(=O)Nc2cccc(C=CC(=O)O)n2)[nH]1.
What is the InChIKey of 3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is FKRMKXHLCLGMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-8-13-7-11(14-8)21(19,20)16-10-4-2-3-9(15-10)5-6-12(17)18/h2-7H,1H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid?
3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 308.32 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77021109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).