(Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid

C22H17N3O4S — CID 69374843

IUPAC(Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1c[nH]c2ncc(NS(=O)(=O)c3ccccc3)cc12)c1ccccc1
InChIInChI=1S/C22H17N3O4S/c26-22(27)20(15-7-3-1-4-8-15)11-16-13-23-21-19(16)12-17(14-24-21)25-30(28,29)18-9-5-2-6-10-18/h1-14,25H,(H,23,24)(H,26,27)/b20-11-
InChIKeyLPSAFQGJOIBIJB-JAIQZWGSSA-N
MW419.46 g/mol
LogP3.99
Rot. Bonds6

About (Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid

(Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid (PubChem CID 69374843) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is (Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
PubChem CID69374843
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name(Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1c[nH]c2ncc(NS(=O)(=O)c3ccccc3)cc12)c1ccccc1
InChIInChI=1S/C22H17N3O4S/c26-22(27)20(15-7-3-1-4-8-15)11-16-13-23-21-19(16)12-17(14-24-21)25-30(28,29)18-9-5-2-6-10-18/h1-14,25H,(H,23,24)(H,26,27)/b20-11-
InChIKeyLPSAFQGJOIBIJB-JAIQZWGSSA-N
XLogP3.99
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid with MolForge

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Related Compounds

3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69375115
(Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69377179
3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69377019
3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 69376484
(E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 18400956
tert-butyl N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 69377561
3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69375210
(Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69377627
(E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69374205
(Z)-2-phenyl-3-[5-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69376197
3-[5-[[2-(4-acetamidophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69376268
2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69376605

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid (CID 69374843) is (Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid is O=C(O)/C(=C\c1c[nH]c2ncc(NS(=O)(=O)c3ccccc3)cc12)c1ccccc1.
What is the InChIKey of (Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
The InChIKey is LPSAFQGJOIBIJB-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H17N3O4S/c26-22(27)20(15-7-3-1-4-8-15)11-16-13-23-21-19(16)12-17(14-24-21)25-30(28,29)18-9-5-2-6-10-18/h1-14,25H,(H,23,24)(H,26,27)/b20-11-.
What are the key properties of (Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
(Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid has a molecular weight of 419.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(benzenesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid is sourced from PubChem (CID 69374843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).