(E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid

C12H17N3O4S — CID 114816709

IUPAC(E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid
SMILESCC(C)CNS(=O)(=O)Nc1cccc(/C=C/C(=O)O)n1
InChIInChI=1S/C12H17N3O4S/c1-9(2)8-13-20(18,19)15-11-5-3-4-10(14-11)6-7-12(16)17/h3-7,9,13H,8H2,1-2H3,(H,14,15)(H,16,17)/b7-6+
InChIKeyJIWMTKFDPUIZLW-VOTSOKGWSA-N
MW299.35 g/mol
LogP1.08
Rot. Bonds7

About (E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid (PubChem CID 114816709) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is (E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid
PubChem CID114816709
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name(E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid
SMILESCC(C)CNS(=O)(=O)Nc1cccc(/C=C/C(=O)O)n1
InChIInChI=1S/C12H17N3O4S/c1-9(2)8-13-20(18,19)15-11-5-3-4-10(14-11)6-7-12(16)17/h3-7,9,13H,8H2,1-2H3,(H,14,15)(H,16,17)/b7-6+
InChIKeyJIWMTKFDPUIZLW-VOTSOKGWSA-N
XLogP1.08
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid (CID 114816709) is (E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid is CC(C)CNS(=O)(=O)Nc1cccc(/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is JIWMTKFDPUIZLW-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-9(2)8-13-20(18,19)15-11-5-3-4-10(14-11)6-7-12(16)17/h3-7,9,13H,8H2,1-2H3,(H,14,15)(H,16,17)/b7-6+.
What are the key properties of (E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 114816709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).