tert-butyl 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate

C35H33N3O5S — CID 86668001

IUPACtert-butyl 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2oc3c(NN=C(c4ccccc4)c4ccccc4)cc(S(=O)(=O)c4ccccc4)cc3c2C1
InChIInChI=1S/C35H33N3O5S/c1-35(2,3)43-34(39)38-20-19-31-29(23-38)28-21-27(44(40,41)26-17-11-6-12-18-26)22-30(33(28)42-31)36-37-32(24-13-7-4-8-14-24)25-15-9-5-10-16-25/h4-18,21-22,36H,19-20,23H2,1-3H3
InChIKeyVOIMYIBYCJRMHO-UHFFFAOYSA-N
MW607.73 g/mol
LogP7.42
Rot. Bonds6

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

tert-butyl 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate (PubChem CID 86668001) has the molecular formula C35H33N3O5S and a molecular weight of 607.73 g/mol. Its IUPAC name is tert-butyl 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
PubChem CID86668001
Molecular FormulaC35H33N3O5S
Molecular Weight607.73 g/mol
Exact Mass607.21
IUPAC Nametert-butyl 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2oc3c(NN=C(c4ccccc4)c4ccccc4)cc(S(=O)(=O)c4ccccc4)cc3c2C1
InChIInChI=1S/C35H33N3O5S/c1-35(2,3)43-34(39)38-20-19-31-29(23-38)28-21-27(44(40,41)26-17-11-6-12-18-26)22-30(33(28)42-31)36-37-32(24-13-7-4-8-14-24)25-15-9-5-10-16-25/h4-18,21-22,36H,19-20,23H2,1-3H3
InChIKeyVOIMYIBYCJRMHO-UHFFFAOYSA-N
XLogP7.42
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate (CID 86668001) is tert-butyl 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCc2oc3c(NN=C(c4ccccc4)c4ccccc4)cc(S(=O)(=O)c4ccccc4)cc3c2C1.
What is the InChIKey of tert-butyl 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
The InChIKey is VOIMYIBYCJRMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O5S/c1-35(2,3)43-34(39)38-20-19-31-29(23-38)28-21-27(44(40,41)26-17-11-6-12-18-26)22-30(33(28)42-31)36-37-32(24-13-7-4-8-14-24)25-15-9-5-10-16-25/h4-18,21-22,36H,19-20,23H2,1-3H3.
What are the key properties of tert-butyl 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
tert-butyl 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate has a molecular weight of 607.73 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(benzenesulfonyl)-6-(2-benzhydrylidenehydrazinyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 86668001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).