ethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate

C20H19NO5S — CID 46914669

IUPACethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(c2ccccc2)/C1=N\S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19NO5S/c1-3-25-20(22)17-14(2)26-19(15-10-6-4-7-11-15)18(17)21-27(23,24)16-12-8-5-9-13-16/h4-13,19H,3H2,1-2H3/b21-18-
InChIKeyPGAULWVJZLXNRX-UZYVYHOESA-N
MW385.44 g/mol
LogP3.42
Rot. Bonds5

About ethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate

ethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate (PubChem CID 46914669) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is ethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate
PubChem CID46914669
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Nameethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(c2ccccc2)/C1=N\S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19NO5S/c1-3-25-20(22)17-14(2)26-19(15-10-6-4-7-11-15)18(17)21-27(23,24)16-12-8-5-9-13-16/h4-13,19H,3H2,1-2H3/b21-18-
InChIKeyPGAULWVJZLXNRX-UZYVYHOESA-N
XLogP3.42
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

pentyl (4Z)-4-(4-chlorophenyl)sulfonylimino-2-methyl-5-phenylfuran-3-carboxylate
CID 46914420
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
3-[(Z)-(3-ethoxycarbonyl-4-methyl-1,5-dihydro-1,5-benzodiazepin-2-ylidene)amino]sulfonylbenzoic acid
CID 136577221
ethyl N-(benzenesulfonyl)benzenecarboximidate
CID 21203329
ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 40849304
ethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate
CID 102455631
ethyl (2Z)-4-ethyl-2-(4-methoxyphenyl)sulfonylimino-1,5-dihydro-1,5-benzodiazepine-3-carboxylate
CID 135781185
ethyl benzoate;sulfuryl dichloride
CID 159512060
diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate
CID 139043399
(Z)-ethoxy-[(3S)-3-phenyloxiran-2-ylidene]methanolate
CID 177408225
ethyl (3E)-3-(4-phenylphenyl)sulfonyliminoindole-2-carboxylate
CID 171341872
diethyl 1-(2-hydroxyethyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 16738818

Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate?
The IUPAC name of ethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate (CID 46914669) is ethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate.
What is the SMILES notation for ethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate?
The canonical SMILES for ethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate is CCOC(=O)C1=C(C)OC(c2ccccc2)/C1=N\S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate?
The InChIKey is PGAULWVJZLXNRX-UZYVYHOESA-N. The full InChI is InChI=1S/C20H19NO5S/c1-3-25-20(22)17-14(2)26-19(15-10-6-4-7-11-15)18(17)21-27(23,24)16-12-8-5-9-13-16/h4-13,19H,3H2,1-2H3/b21-18-.
What are the key properties of ethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate?
ethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate is sourced from PubChem (CID 46914669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).