(E)-3-[1-[3-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide

C23H24N4O5S — CID 87483737

IUPAC(E)-3-[1-[3-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESNc1ccc(-c2cccc(S(=O)(=O)n3ccc(/C=C/C(=O)NOC4CCCCO4)c3)c2)cn1
InChIInChI=1S/C23H24N4O5S/c24-21-9-8-19(15-25-21)18-4-3-5-20(14-18)33(29,30)27-12-11-17(16-27)7-10-22(28)26-32-23-6-1-2-13-31-23/h3-5,7-12,14-16,23H,1-2,6,13H2,(H2,24,25)(H,26,28)/b10-7+
InChIKeyHVUSVQNMSRSWJT-JXMROGBWSA-N
MW468.54 g/mol
LogP2.96
Rot. Bonds7

About (E)-3-[1-[3-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[1-[3-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 87483737) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is (E)-3-[1-[3-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[3-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID87483737
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name(E)-3-[1-[3-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESNc1ccc(-c2cccc(S(=O)(=O)n3ccc(/C=C/C(=O)NOC4CCCCO4)c3)c2)cn1
InChIInChI=1S/C23H24N4O5S/c24-21-9-8-19(15-25-21)18-4-3-5-20(14-18)33(29,30)27-12-11-17(16-27)7-10-22(28)26-32-23-6-1-2-13-31-23/h3-5,7-12,14-16,23H,1-2,6,13H2,(H2,24,25)(H,26,28)/b10-7+
InChIKeyHVUSVQNMSRSWJT-JXMROGBWSA-N
XLogP2.96
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[3-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[1-[3-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 87483737) is (E)-3-[1-[3-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[3-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[1-[3-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide is Nc1ccc(-c2cccc(S(=O)(=O)n3ccc(/C=C/C(=O)NOC4CCCCO4)c3)c2)cn1.
What is the InChIKey of (E)-3-[1-[3-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is HVUSVQNMSRSWJT-JXMROGBWSA-N. The full InChI is InChI=1S/C23H24N4O5S/c24-21-9-8-19(15-25-21)18-4-3-5-20(14-18)33(29,30)27-12-11-17(16-27)7-10-22(28)26-32-23-6-1-2-13-31-23/h3-5,7-12,14-16,23H,1-2,6,13H2,(H2,24,25)(H,26,28)/b10-7+.
What are the key properties of (E)-3-[1-[3-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[1-[3-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 468.54 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[3-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 87483737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).