pentyl (4Z)-4-(4-chlorophenyl)sulfonylimino-2-methyl-5-phenylfuran-3-carboxylate

C23H24ClNO5S — CID 46914420

IUPACpentyl (4Z)-4-(4-chlorophenyl)sulfonylimino-2-methyl-5-phenylfuran-3-carboxylate
SMILESCCCCCOC(=O)C1=C(C)OC(c2ccccc2)/C1=N\S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClNO5S/c1-3-4-8-15-29-23(26)20-16(2)30-22(17-9-6-5-7-10-17)21(20)25-31(27,28)19-13-11-18(24)12-14-19/h5-7,9-14,22H,3-4,8,15H2,1-2H3/b25-21-
InChIKeyPISQYYOAIVQTKI-DAFNUICNSA-N
MW461.97 g/mol
LogP5.25
Rot. Bonds8

About pentyl (4Z)-4-(4-chlorophenyl)sulfonylimino-2-methyl-5-phenylfuran-3-carboxylate

pentyl (4Z)-4-(4-chlorophenyl)sulfonylimino-2-methyl-5-phenylfuran-3-carboxylate (PubChem CID 46914420) has the molecular formula C23H24ClNO5S and a molecular weight of 461.97 g/mol. Its IUPAC name is pentyl (4Z)-4-(4-chlorophenyl)sulfonylimino-2-methyl-5-phenylfuran-3-carboxylate.

Molecular Properties

Compound Namepentyl (4Z)-4-(4-chlorophenyl)sulfonylimino-2-methyl-5-phenylfuran-3-carboxylate
PubChem CID46914420
Molecular FormulaC23H24ClNO5S
Molecular Weight461.97 g/mol
Exact Mass461.11
IUPAC Namepentyl (4Z)-4-(4-chlorophenyl)sulfonylimino-2-methyl-5-phenylfuran-3-carboxylate
SMILESCCCCCOC(=O)C1=C(C)OC(c2ccccc2)/C1=N\S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClNO5S/c1-3-4-8-15-29-23(26)20-16(2)30-22(17-9-6-5-7-10-17)21(20)25-31(27,28)19-13-11-18(24)12-14-19/h5-7,9-14,22H,3-4,8,15H2,1-2H3/b25-21-
InChIKeyPISQYYOAIVQTKI-DAFNUICNSA-N
XLogP5.25
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate
CID 46914669
4-chloro-N-[(4S,5R)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-ylidene]benzenesulfonamide
CID 7214268
CID 172820816
CID 172820816
decyl 2-(4-chlorobenzoyl)benzoate
CID 175281654
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
dioctyl benzene-1,2-dicarboxylate;sulfuric acid
CID 162321790
(NZ)-N-[(4R,5R)-3,3-dichloro-5-(4-chlorophenyl)sulfanyl-4-phenyloxolan-2-ylidene]-4-methylbenzenesulfonamide
CID 134919732
sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate
CID 101304675
calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
CID 101305188
calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305117

Frequently Asked Questions

What is the IUPAC name of pentyl (4Z)-4-(4-chlorophenyl)sulfonylimino-2-methyl-5-phenylfuran-3-carboxylate?
The IUPAC name of pentyl (4Z)-4-(4-chlorophenyl)sulfonylimino-2-methyl-5-phenylfuran-3-carboxylate (CID 46914420) is pentyl (4Z)-4-(4-chlorophenyl)sulfonylimino-2-methyl-5-phenylfuran-3-carboxylate.
What is the SMILES notation for pentyl (4Z)-4-(4-chlorophenyl)sulfonylimino-2-methyl-5-phenylfuran-3-carboxylate?
The canonical SMILES for pentyl (4Z)-4-(4-chlorophenyl)sulfonylimino-2-methyl-5-phenylfuran-3-carboxylate is CCCCCOC(=O)C1=C(C)OC(c2ccccc2)/C1=N\S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of pentyl (4Z)-4-(4-chlorophenyl)sulfonylimino-2-methyl-5-phenylfuran-3-carboxylate?
The InChIKey is PISQYYOAIVQTKI-DAFNUICNSA-N. The full InChI is InChI=1S/C23H24ClNO5S/c1-3-4-8-15-29-23(26)20-16(2)30-22(17-9-6-5-7-10-17)21(20)25-31(27,28)19-13-11-18(24)12-14-19/h5-7,9-14,22H,3-4,8,15H2,1-2H3/b25-21-.
What are the key properties of pentyl (4Z)-4-(4-chlorophenyl)sulfonylimino-2-methyl-5-phenylfuran-3-carboxylate?
pentyl (4Z)-4-(4-chlorophenyl)sulfonylimino-2-methyl-5-phenylfuran-3-carboxylate has a molecular weight of 461.97 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (4Z)-4-(4-chlorophenyl)sulfonylimino-2-methyl-5-phenylfuran-3-carboxylate is sourced from PubChem (CID 46914420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).