(4E)-4-(benzenesulfonylhydrazinylidene)-3-methyl-N-pyridin-4-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C21H20N4O4S — CID 19159453

IUPAC(4E)-4-(benzenesulfonylhydrazinylidene)-3-methyl-N-pyridin-4-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccncc2)oc2c1/C(=N/NS(=O)(=O)c1ccccc1)CCC2
InChIInChI=1S/C21H20N4O4S/c1-14-19-17(24-25-30(27,28)16-6-3-2-4-7-16)8-5-9-18(19)29-20(14)21(26)23-15-10-12-22-13-11-15/h2-4,6-7,10-13,25H,5,8-9H2,1H3,(H,22,23,26)/b24-17+
InChIKeyKVCLNZRJFJZQRD-JJIBRWJFSA-N
MW424.48 g/mol
LogP3.25
Rot. Bonds5

About (4E)-4-(benzenesulfonylhydrazinylidene)-3-methyl-N-pyridin-4-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-(benzenesulfonylhydrazinylidene)-3-methyl-N-pyridin-4-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19159453) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is (4E)-4-(benzenesulfonylhydrazinylidene)-3-methyl-N-pyridin-4-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-(benzenesulfonylhydrazinylidene)-3-methyl-N-pyridin-4-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19159453
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name(4E)-4-(benzenesulfonylhydrazinylidene)-3-methyl-N-pyridin-4-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccncc2)oc2c1/C(=N/NS(=O)(=O)c1ccccc1)CCC2
InChIInChI=1S/C21H20N4O4S/c1-14-19-17(24-25-30(27,28)16-6-3-2-4-7-16)8-5-9-18(19)29-20(14)21(26)23-15-10-12-22-13-11-15/h2-4,6-7,10-13,25H,5,8-9H2,1H3,(H,22,23,26)/b24-17+
InChIKeyKVCLNZRJFJZQRD-JJIBRWJFSA-N
XLogP3.25
TPSA113.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.25
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

(4E)-4-(benzenesulfonylhydrazinylidene)-N-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159514
(4E)-4-(benzenesulfonylhydrazinylidene)-N-(3,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159459
(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162957
(4E)-4-(benzenesulfonylhydrazinylidene)-N-cyclopentyl-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159413
N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzenesulfonamide
CID 19159478
(4E)-4-(benzenesulfonylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159499
(4E)-3-methyl-N-pyridin-4-yl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161301
methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19159689
(4E)-N-(2-ethylphenyl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159624
(4E)-4-(benzenesulfonylhydrazinylidene)-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159486
(4E)-4-(benzenesulfonylhydrazinylidene)-N-(3-methoxypropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159422
N-[(E)-[3-methyl-2-(phenylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158498

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(benzenesulfonylhydrazinylidene)-3-methyl-N-pyridin-4-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-(benzenesulfonylhydrazinylidene)-3-methyl-N-pyridin-4-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19159453) is (4E)-4-(benzenesulfonylhydrazinylidene)-3-methyl-N-pyridin-4-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-(benzenesulfonylhydrazinylidene)-3-methyl-N-pyridin-4-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-(benzenesulfonylhydrazinylidene)-3-methyl-N-pyridin-4-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccncc2)oc2c1/C(=N/NS(=O)(=O)c1ccccc1)CCC2.
What is the InChIKey of (4E)-4-(benzenesulfonylhydrazinylidene)-3-methyl-N-pyridin-4-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is KVCLNZRJFJZQRD-JJIBRWJFSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-14-19-17(24-25-30(27,28)16-6-3-2-4-7-16)8-5-9-18(19)29-20(14)21(26)23-15-10-12-22-13-11-15/h2-4,6-7,10-13,25H,5,8-9H2,1H3,(H,22,23,26)/b24-17+.
What are the key properties of (4E)-4-(benzenesulfonylhydrazinylidene)-3-methyl-N-pyridin-4-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-(benzenesulfonylhydrazinylidene)-3-methyl-N-pyridin-4-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(benzenesulfonylhydrazinylidene)-3-methyl-N-pyridin-4-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19159453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).