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

C22H27FN4O5S — CID 19162944

IUPAC(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCN2CCOCC2)oc2c1/C(=N/NS(=O)(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C22H27FN4O5S/c1-15-20-18(25-26-33(29,30)17-7-5-16(23)6-8-17)3-2-4-19(20)32-21(15)22(28)24-9-10-27-11-13-31-14-12-27/h5-8,26H,2-4,9-14H2,1H3,(H,24,28)/b25-18+
InChIKeyOVPSOVMIQKXVGI-XIEYBQDHSA-N
MW478.55 g/mol
LogP1.81
Rot. Bonds7

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

(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19162944) has the molecular formula C22H27FN4O5S and a molecular weight of 478.55 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19162944
Molecular FormulaC22H27FN4O5S
Molecular Weight478.55 g/mol
Exact Mass478.17
IUPAC Name(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCN2CCOCC2)oc2c1/C(=N/NS(=O)(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C22H27FN4O5S/c1-15-20-18(25-26-33(29,30)17-7-5-16(23)6-8-17)3-2-4-19(20)32-21(15)22(28)24-9-10-27-11-13-31-14-12-27/h5-8,26H,2-4,9-14H2,1H3,(H,24,28)/b25-18+
InChIKeyOVPSOVMIQKXVGI-XIEYBQDHSA-N
XLogP1.81
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.81
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-[(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-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163092
(4E)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160594
(4E)-4-(benzenesulfonylhydrazinylidene)-N-(3-methoxypropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159422
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156900
(4E)-N-(2-bromo-4-methylphenyl)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163082
(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157572
N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzenesulfonamide
CID 19159478
(4E)-N,N,3-trimethyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159644
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide
CID 19163059
N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzenesulfonamide
CID 19159484
(4E)-4-(benzenesulfonylhydrazinylidene)-N-cyclopentyl-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159413

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19162944) is (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCN2CCOCC2)oc2c1/C(=N/NS(=O)(=O)c1ccc(F)cc1)CCC2.
What is the InChIKey of (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is OVPSOVMIQKXVGI-XIEYBQDHSA-N. The full InChI is InChI=1S/C22H27FN4O5S/c1-15-20-18(25-26-33(29,30)17-7-5-16(23)6-8-17)3-2-4-19(20)32-21(15)22(28)24-9-10-27-11-13-31-14-12-27/h5-8,26H,2-4,9-14H2,1H3,(H,24,28)/b25-18+.
What are the key properties of (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19162944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).