(E)-N-[4-(1-methylindazol-6-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C22H18N4O3S — CID 90407368

IUPAC(E)-N-[4-(1-methylindazol-6-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCn1ncc2ccc(S(=O)(=O)c3ccc(NC(=O)/C=C/c4cccnc4)cc3)cc21
InChIInChI=1S/C22H18N4O3S/c1-26-21-13-20(8-5-17(21)15-24-26)30(28,29)19-9-6-18(7-10-19)25-22(27)11-4-16-3-2-12-23-14-16/h2-15H,1H3,(H,25,27)/b11-4+
InChIKeyBHPKGNSBPMGCRW-NYYWCZLTSA-N
MW418.48 g/mol
LogP3.45
Rot. Bonds5

About (E)-N-[4-(1-methylindazol-6-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-(1-methylindazol-6-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 90407368) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is (E)-N-[4-(1-methylindazol-6-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(1-methylindazol-6-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID90407368
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name(E)-N-[4-(1-methylindazol-6-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCn1ncc2ccc(S(=O)(=O)c3ccc(NC(=O)/C=C/c4cccnc4)cc3)cc21
InChIInChI=1S/C22H18N4O3S/c1-26-21-13-20(8-5-17(21)15-24-26)30(28,29)19-9-6-18(7-10-19)25-22(27)11-4-16-3-2-12-23-14-16/h2-15H,1H3,(H,25,27)/b11-4+
InChIKeyBHPKGNSBPMGCRW-NYYWCZLTSA-N
XLogP3.45
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.45
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-methylindazol-6-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(1-methylindazol-6-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 90407368) is (E)-N-[4-(1-methylindazol-6-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(1-methylindazol-6-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(1-methylindazol-6-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is Cn1ncc2ccc(S(=O)(=O)c3ccc(NC(=O)/C=C/c4cccnc4)cc3)cc21.
What is the InChIKey of (E)-N-[4-(1-methylindazol-6-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is BHPKGNSBPMGCRW-NYYWCZLTSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-26-21-13-20(8-5-17(21)15-24-26)30(28,29)19-9-6-18(7-10-19)25-22(27)11-4-16-3-2-12-23-14-16/h2-15H,1H3,(H,25,27)/b11-4+.
What are the key properties of (E)-N-[4-(1-methylindazol-6-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(1-methylindazol-6-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 418.48 g/mol, XLogP of 3.45, 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-methylindazol-6-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 90407368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).