(E)-N-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C18H16N4O3S — CID 90407734

IUPAC(E)-N-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCn1cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cn1
InChIInChI=1S/C18H16N4O3S/c1-22-13-17(12-20-22)26(24,25)16-7-5-15(6-8-16)21-18(23)9-4-14-3-2-10-19-11-14/h2-13H,1H3,(H,21,23)/b9-4+
InChIKeyIMKGYXGQYAWWRI-RUDMXATFSA-N
MW368.42 g/mol
LogP2.30
Rot. Bonds5

About (E)-N-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 90407734) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is (E)-N-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID90407734
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name(E)-N-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCn1cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cn1
InChIInChI=1S/C18H16N4O3S/c1-22-13-17(12-20-22)26(24,25)16-7-5-15(6-8-16)21-18(23)9-4-14-3-2-10-19-11-14/h2-13H,1H3,(H,21,23)/b9-4+
InChIKeyIMKGYXGQYAWWRI-RUDMXATFSA-N
XLogP2.30
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-N-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 90407734) is (E)-N-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is Cn1cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cn1.
What is the InChIKey of (E)-N-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is IMKGYXGQYAWWRI-RUDMXATFSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-22-13-17(12-20-22)26(24,25)16-7-5-15(6-8-16)21-18(23)9-4-14-3-2-10-19-11-14/h2-13H,1H3,(H,21,23)/b9-4+.
What are the key properties of (E)-N-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 368.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 90407734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).