methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate

C25H25N3O6S — CID 19159689

IUPACmethyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N/NS(=O)(=O)c2ccc(C)cc2)CCC3)cc1
InChIInChI=1S/C25H25N3O6S/c1-15-7-13-19(14-8-15)35(31,32)28-27-20-5-4-6-21-22(20)16(2)23(34-21)24(29)26-18-11-9-17(10-12-18)25(30)33-3/h7-14,28H,4-6H2,1-3H3,(H,26,29)/b27-20+
InChIKeyKOGMAMQZARSLJE-NHFJDJAPSA-N
MW495.56 g/mol
LogP3.95
Rot. Bonds6

About methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate

methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate (PubChem CID 19159689) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
PubChem CID19159689
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Namemethyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N/NS(=O)(=O)c2ccc(C)cc2)CCC3)cc1
InChIInChI=1S/C25H25N3O6S/c1-15-7-13-19(14-8-15)35(31,32)28-27-20-5-4-6-21-22(20)16(2)23(34-21)24(29)26-18-11-9-17(10-12-18)25(30)33-3/h7-14,28H,4-6H2,1-3H3,(H,26,29)/b27-20+
InChIKeyKOGMAMQZARSLJE-NHFJDJAPSA-N
XLogP3.95
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
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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Related Compounds

(4E)-4-(benzenesulfonylhydrazinylidene)-N-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159514
(4E)-4-(benzenesulfonylhydrazinylidene)-3-methyl-N-pyridin-4-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159453
(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)-N-(2-ethylphenyl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159624
(4E)-N,N,3-trimethyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159644
(4E)-N-(4-fluorophenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155319
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155819
(4-ethylphenyl) (4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159741
(4E)-N-(1,3-benzothiazol-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159660
(4E)-N-(2-bromo-4-methylphenyl)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163082
methyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19162878

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate (CID 19159689) is methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N/NS(=O)(=O)c2ccc(C)cc2)CCC3)cc1.
What is the InChIKey of methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The InChIKey is KOGMAMQZARSLJE-NHFJDJAPSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-15-7-13-19(14-8-15)35(31,32)28-27-20-5-4-6-21-22(20)16(2)23(34-21)24(29)26-18-11-9-17(10-12-18)25(30)33-3/h7-14,28H,4-6H2,1-3H3,(H,26,29)/b27-20+.
What are the key properties of methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate has a molecular weight of 495.56 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate is sourced from PubChem (CID 19159689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).