8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylic acid

C31H25N3O5S — CID 88762218

IUPAC8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylic acid
SMILESO=C(O)N1CCc2oc3c(NN=C(c4ccccc4)c4ccccc4)cc(S(=O)(=O)c4ccccc4)cc3c2C1
InChIInChI=1S/C31H25N3O5S/c35-31(36)34-17-16-28-26(20-34)25-18-24(40(37,38)23-14-8-3-9-15-23)19-27(30(25)39-28)32-33-29(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-15,18-19,32H,16-17,20H2,(H,35,36)
InChIKeyPNZJEFHYSBPXRK-UHFFFAOYSA-N
MW551.62 g/mol
LogP6.17
Rot. Bonds6

About 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylic acid

8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylic acid (PubChem CID 88762218) has the molecular formula C31H25N3O5S and a molecular weight of 551.62 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylic acid
PubChem CID88762218
Molecular FormulaC31H25N3O5S
Molecular Weight551.62 g/mol
Exact Mass551.15
IUPAC Name8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylic acid
SMILESO=C(O)N1CCc2oc3c(NN=C(c4ccccc4)c4ccccc4)cc(S(=O)(=O)c4ccccc4)cc3c2C1
InChIInChI=1S/C31H25N3O5S/c35-31(36)34-17-16-28-26(20-34)25-18-24(40(37,38)23-14-8-3-9-15-23)19-27(30(25)39-28)32-33-29(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-15,18-19,32H,16-17,20H2,(H,35,36)
InChIKeyPNZJEFHYSBPXRK-UHFFFAOYSA-N
XLogP6.17
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-(2-(diphenylmethylene)hydrazinyl)-8-(phenylsulfonyl)-3,4-dihydrobenzofuro[3,2-c]pyridine-2(1H)-carboxylate
CID 86668001

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylic acid (CID 88762218) is 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylic acid is O=C(O)N1CCc2oc3c(NN=C(c4ccccc4)c4ccccc4)cc(S(=O)(=O)c4ccccc4)cc3c2C1.
What is the InChIKey of 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is PNZJEFHYSBPXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O5S/c35-31(36)34-17-16-28-26(20-34)25-18-24(40(37,38)23-14-8-3-9-15-23)19-27(30(25)39-28)32-33-29(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-15,18-19,32H,16-17,20H2,(H,35,36).
What are the key properties of 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylic acid?
8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 551.62 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 88762218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).