2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C28H22N4O3S — CID 69375098

IUPAC2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESNC(=O)C(=Cc1c[nH]c2nc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc12)c1ccccc1
InChIInChI=1S/C28H22N4O3S/c29-27(33)25(21-9-5-2-6-10-21)17-22-18-30-28-24(22)15-16-26(31-28)32-36(34,35)23-13-11-20(12-14-23)19-7-3-1-4-8-19/h1-18H,(H2,29,33)(H2,30,31,32)
InChIKeyGWWKCGNKGSYAHW-UHFFFAOYSA-N
MW494.58 g/mol
LogP5.06
Rot. Bonds7

About 2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 69375098) has the molecular formula C28H22N4O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID69375098
Molecular FormulaC28H22N4O3S
Molecular Weight494.58 g/mol
Exact Mass494.14
IUPAC Name2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESNC(=O)C(=Cc1c[nH]c2nc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc12)c1ccccc1
InChIInChI=1S/C28H22N4O3S/c29-27(33)25(21-9-5-2-6-10-21)17-22-18-30-28-24(22)15-16-26(31-28)32-36(34,35)23-13-11-20(12-14-23)19-7-3-1-4-8-19/h1-18H,(H2,29,33)(H2,30,31,32)
InChIKeyGWWKCGNKGSYAHW-UHFFFAOYSA-N
XLogP5.06
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 55.06
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 2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of 2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 69375098) is 2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for 2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for 2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is NC(=O)C(=Cc1c[nH]c2nc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc12)c1ccccc1.
What is the InChIKey of 2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is GWWKCGNKGSYAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3S/c29-27(33)25(21-9-5-2-6-10-21)17-22-18-30-28-24(22)15-16-26(31-28)32-36(34,35)23-13-11-20(12-14-23)19-7-3-1-4-8-19/h1-18H,(H2,29,33)(H2,30,31,32).
What are the key properties of 2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 494.58 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 69375098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).