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

C21H27N3O5S — CID 19159582

IUPAC(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOCC(C)NC(=O)c1oc2c(c1C)/C(=N/NS(=O)(=O)c1ccc(C)cc1)CCC2
InChIInChI=1S/C21H27N3O5S/c1-13-8-10-16(11-9-13)30(26,27)24-23-17-6-5-7-18-19(17)15(3)20(29-18)21(25)22-14(2)12-28-4/h8-11,14,24H,5-7,12H2,1-4H3,(H,22,25)/b23-17+
InChIKeyRKCCWSFGIHTXOP-HAVVHWLPSA-N
MW433.53 g/mol
LogP2.68
Rot. Bonds7

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

(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19159582) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is (4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19159582
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOCC(C)NC(=O)c1oc2c(c1C)/C(=N/NS(=O)(=O)c1ccc(C)cc1)CCC2
InChIInChI=1S/C21H27N3O5S/c1-13-8-10-16(11-9-13)30(26,27)24-23-17-6-5-7-18-19(17)15(3)20(29-18)21(25)22-14(2)12-28-4/h8-11,14,24H,5-7,12H2,1-4H3,(H,22,25)/b23-17+
InChIKeyRKCCWSFGIHTXOP-HAVVHWLPSA-N
XLogP2.68
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.68
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

methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19159689
(4E)-4-(benzenesulfonylhydrazinylidene)-N-(3-methoxypropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159422
(4E)-N,N,3-trimethyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159644
(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161094
(4E)-N-(2-ethylphenyl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159624
(4-ethylphenyl) (4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159741
(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162435
(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163092
N-[(E)-[2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzenesulfonamide
CID 19159709
4-methyl-N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzenesulfonamide
CID 19159588
(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162995
(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157568

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19159582) is (4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COCC(C)NC(=O)c1oc2c(c1C)/C(=N/NS(=O)(=O)c1ccc(C)cc1)CCC2.
What is the InChIKey of (4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is RKCCWSFGIHTXOP-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-13-8-10-16(11-9-13)30(26,27)24-23-17-6-5-7-18-19(17)15(3)20(29-18)21(25)22-14(2)12-28-4/h8-11,14,24H,5-7,12H2,1-4H3,(H,22,25)/b23-17+.
What are the key properties of (4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19159582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).