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

C22H19N5O3S — CID 69374343

IUPAC2-phenyl-3-[4-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESNC(=O)C(=Cc1c[nH]c2nccc(Nc3ccc(S(N)(=O)=O)cc3)c12)c1ccccc1
InChIInChI=1S/C22H19N5O3S/c23-21(28)18(14-4-2-1-3-5-14)12-15-13-26-22-20(15)19(10-11-25-22)27-16-6-8-17(9-7-16)31(24,29)30/h1-13H,(H2,23,28)(H2,24,29,30)(H2,25,26,27)
InChIKeyCSMWWPODYJEAOE-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.98
Rot. Bonds6

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

2-phenyl-3-[4-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 69374343) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-phenyl-3-[4-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-phenyl-3-[4-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID69374343
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name2-phenyl-3-[4-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESNC(=O)C(=Cc1c[nH]c2nccc(Nc3ccc(S(N)(=O)=O)cc3)c12)c1ccccc1
InChIInChI=1S/C22H19N5O3S/c23-21(28)18(14-4-2-1-3-5-14)12-15-13-26-22-20(15)19(10-11-25-22)27-16-6-8-17(9-7-16)31(24,29)30/h1-13H,(H2,23,28)(H2,24,29,30)(H2,25,26,27)
InChIKeyCSMWWPODYJEAOE-UHFFFAOYSA-N
XLogP2.98
TPSA143.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[4-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of 2-phenyl-3-[4-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 69374343) is 2-phenyl-3-[4-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for 2-phenyl-3-[4-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for 2-phenyl-3-[4-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is NC(=O)C(=Cc1c[nH]c2nccc(Nc3ccc(S(N)(=O)=O)cc3)c12)c1ccccc1.
What is the InChIKey of 2-phenyl-3-[4-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is CSMWWPODYJEAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c23-21(28)18(14-4-2-1-3-5-14)12-15-13-26-22-20(15)19(10-11-25-22)27-16-6-8-17(9-7-16)31(24,29)30/h1-13H,(H2,23,28)(H2,24,29,30)(H2,25,26,27).
What are the key properties of 2-phenyl-3-[4-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
2-phenyl-3-[4-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 433.49 g/mol, XLogP of 2.98, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[4-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 69374343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).