(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C21H26FN3O4S — CID 19163092

IUPAC(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCC(C)C)oc2c1/C(=N/NS(=O)(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C21H26FN3O4S/c1-13(2)11-12-23-21(26)20-14(3)19-17(5-4-6-18(19)29-20)24-25-30(27,28)16-9-7-15(22)8-10-16/h7-10,13,25H,4-6,11-12H2,1-3H3,(H,23,26)/b24-17+
InChIKeyUYBKBPYONCUWEN-JJIBRWJFSA-N
MW435.52 g/mol
LogP3.52
Rot. Bonds7

About (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19163092) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19163092
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCC(C)C)oc2c1/C(=N/NS(=O)(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C21H26FN3O4S/c1-13(2)11-12-23-21(26)20-14(3)19-17(5-4-6-18(19)29-20)24-25-30(27,28)16-9-7-15(22)8-10-16/h7-10,13,25H,4-6,11-12H2,1-3H3,(H,23,26)/b24-17+
InChIKeyUYBKBPYONCUWEN-JJIBRWJFSA-N
XLogP3.52
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162995
(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162944
(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162976
(4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155369
(4E)-4-(benzenesulfonylhydrazinylidene)-N-(3-methoxypropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159422
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide
CID 19163059
(4E)-3-methyl-N-(3-methylbutyl)-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159065
(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162957
(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159582
(4E)-4-(benzenesulfonylhydrazinylidene)-N-cyclopentyl-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159413
(4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162588
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156113

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19163092) is (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCC(C)C)oc2c1/C(=N/NS(=O)(=O)c1ccc(F)cc1)CCC2.
What is the InChIKey of (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is UYBKBPYONCUWEN-JJIBRWJFSA-N. The full InChI is InChI=1S/C21H26FN3O4S/c1-13(2)11-12-23-21(26)20-14(3)19-17(5-4-6-18(19)29-20)24-25-30(27,28)16-9-7-15(22)8-10-16/h7-10,13,25H,4-6,11-12H2,1-3H3,(H,23,26)/b24-17+.
What are the key properties of (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19163092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).