(Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid

C23H19N3O4S — CID 69377627

IUPAC(Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1c[nH]c2nc(NCS(=O)(=O)c3ccccc3)ccc12)c1ccccc1
InChIInChI=1S/C23H19N3O4S/c27-23(28)20(16-7-3-1-4-8-16)13-17-14-24-22-19(17)11-12-21(26-22)25-15-31(29,30)18-9-5-2-6-10-18/h1-14H,15H2,(H,27,28)(H2,24,25,26)/b20-13-
InChIKeyKCNCCKJKHHRDTJ-MOSHPQCFSA-N
MW433.49 g/mol
LogP4.03
Rot. Bonds7

About (Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid

(Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid (PubChem CID 69377627) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is (Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
PubChem CID69377627
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name(Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1c[nH]c2nc(NCS(=O)(=O)c3ccccc3)ccc12)c1ccccc1
InChIInChI=1S/C23H19N3O4S/c27-23(28)20(16-7-3-1-4-8-16)13-17-14-24-22-19(17)11-12-21(26-22)25-15-31(29,30)18-9-5-2-6-10-18/h1-14H,15H2,(H,27,28)(H2,24,25,26)/b20-13-
InChIKeyKCNCCKJKHHRDTJ-MOSHPQCFSA-N
XLogP4.03
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.03
H-Bond Donors ≤ 53
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 (Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
The IUPAC name of (Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid (CID 69377627) is (Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid is O=C(O)/C(=C\c1c[nH]c2nc(NCS(=O)(=O)c3ccccc3)ccc12)c1ccccc1.
What is the InChIKey of (Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
The InChIKey is KCNCCKJKHHRDTJ-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H19N3O4S/c27-23(28)20(16-7-3-1-4-8-16)13-17-14-24-22-19(17)11-12-21(26-22)25-15-31(29,30)18-9-5-2-6-10-18/h1-14H,15H2,(H,27,28)(H2,24,25,26)/b20-13-.
What are the key properties of (Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
(Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid has a molecular weight of 433.49 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid is sourced from PubChem (CID 69377627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).