(E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid

C12H12N4O4S — CID 102822148

IUPAC(E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid
SMILESCc1ncc(S(=O)(=O)Nc2cc(/C=C/C(=O)O)ccn2)[nH]1
InChIInChI=1S/C12H12N4O4S/c1-8-14-7-11(15-8)21(19,20)16-10-6-9(4-5-13-10)2-3-12(17)18/h2-7H,1H3,(H,13,16)(H,14,15)(H,17,18)/b3-2+
InChIKeyWJIHQFWIQVJPKT-NSCUHMNNSA-N
MW308.32 g/mol
LogP1.01
Rot. Bonds5

About (E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid

(E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid (PubChem CID 102822148) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is (E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid
PubChem CID102822148
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name(E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid
SMILESCc1ncc(S(=O)(=O)Nc2cc(/C=C/C(=O)O)ccn2)[nH]1
InChIInChI=1S/C12H12N4O4S/c1-8-14-7-11(15-8)21(19,20)16-10-6-9(4-5-13-10)2-3-12(17)18/h2-7H,1H3,(H,13,16)(H,14,15)(H,17,18)/b3-2+
InChIKeyWJIHQFWIQVJPKT-NSCUHMNNSA-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-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid
CID 77021109
(E)-3-[2-(tert-butylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822185
(E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822165
(E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822187
(E)-3-[2-(3,3-dimethylbutylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 103521689
(E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822166
(E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822156
(E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 12799556
2-methyl-N-(2,4,6-trimethylphenyl)-1H-imidazole-5-sulfonamide
CID 62999451
3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid
CID 62999270
2-methyl-N-(3-methylphenyl)-1H-imidazole-5-sulfonamide
CID 63000163
(E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822080

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid (CID 102822148) is (E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid is Cc1ncc(S(=O)(=O)Nc2cc(/C=C/C(=O)O)ccn2)[nH]1.
What is the InChIKey of (E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid?
The InChIKey is WJIHQFWIQVJPKT-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-8-14-7-11(15-8)21(19,20)16-10-6-9(4-5-13-10)2-3-12(17)18/h2-7H,1H3,(H,13,16)(H,14,15)(H,17,18)/b3-2+.
What are the key properties of (E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid?
(E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-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 (E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 102822148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).