(E)-N-(2-aminophenyl)-3-[1-(3-pyridin-4-ylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide

C24H20N4O3S — CID 11590377

IUPAC(E)-N-(2-aminophenyl)-3-[1-(3-pyridin-4-ylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)c2cccc(-c3ccncc3)c2)c1
InChIInChI=1S/C24H20N4O3S/c25-22-6-1-2-7-23(22)27-24(29)9-8-18-12-15-28(17-18)32(30,31)21-5-3-4-20(16-21)19-10-13-26-14-11-19/h1-17H,25H2,(H,27,29)/b9-8+
InChIKeyFQGUNBHNMVCOQW-CMDGGOBGSA-N
MW444.52 g/mol
LogP4.02
Rot. Bonds6

About (E)-N-(2-aminophenyl)-3-[1-(3-pyridin-4-ylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[1-(3-pyridin-4-ylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 11590377) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[1-(3-pyridin-4-ylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[1-(3-pyridin-4-ylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
PubChem CID11590377
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name(E)-N-(2-aminophenyl)-3-[1-(3-pyridin-4-ylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)c2cccc(-c3ccncc3)c2)c1
InChIInChI=1S/C24H20N4O3S/c25-22-6-1-2-7-23(22)27-24(29)9-8-18-12-15-28(17-18)32(30,31)21-5-3-4-20(16-21)19-10-13-26-14-11-19/h1-17H,25H2,(H,27,29)/b9-8+
InChIKeyFQGUNBHNMVCOQW-CMDGGOBGSA-N
XLogP4.02
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[1-(3-pyridin-4-ylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[1-(3-pyridin-4-ylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide (CID 11590377) is (E)-N-(2-aminophenyl)-3-[1-(3-pyridin-4-ylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[1-(3-pyridin-4-ylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[1-(3-pyridin-4-ylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)c2cccc(-c3ccncc3)c2)c1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[1-(3-pyridin-4-ylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is FQGUNBHNMVCOQW-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H20N4O3S/c25-22-6-1-2-7-23(22)27-24(29)9-8-18-12-15-28(17-18)32(30,31)21-5-3-4-20(16-21)19-10-13-26-14-11-19/h1-17H,25H2,(H,27,29)/b9-8+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[1-(3-pyridin-4-ylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[1-(3-pyridin-4-ylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 444.52 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[1-(3-pyridin-4-ylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 11590377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).