[(Z)-[1-[4-(benzenesulfonyl)phenyl]-2-oxobutylidene]amino] benzoate

C23H19NO5S — CID 141426600

IUPAC[(Z)-[1-[4-(benzenesulfonyl)phenyl]-2-oxobutylidene]amino] benzoate
SMILESCCC(=O)/C(=N\OC(=O)c1ccccc1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H19NO5S/c1-2-21(25)22(24-29-23(26)18-9-5-3-6-10-18)17-13-15-20(16-14-17)30(27,28)19-11-7-4-8-12-19/h3-16H,2H2,1H3/b24-22-
InChIKeyYOUQMKAUSVMFTL-GYHWCHFESA-N
MW421.47 g/mol
LogP4.06
Rot. Bonds7

About [(Z)-[1-[4-(benzenesulfonyl)phenyl]-2-oxobutylidene]amino] benzoate

[(Z)-[1-[4-(benzenesulfonyl)phenyl]-2-oxobutylidene]amino] benzoate (PubChem CID 141426600) has the molecular formula C23H19NO5S and a molecular weight of 421.47 g/mol. Its IUPAC name is [(Z)-[1-[4-(benzenesulfonyl)phenyl]-2-oxobutylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[1-[4-(benzenesulfonyl)phenyl]-2-oxobutylidene]amino] benzoate
PubChem CID141426600
Molecular FormulaC23H19NO5S
Molecular Weight421.47 g/mol
Exact Mass421.10
IUPAC Name[(Z)-[1-[4-(benzenesulfonyl)phenyl]-2-oxobutylidene]amino] benzoate
SMILESCCC(=O)/C(=N\OC(=O)c1ccccc1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H19NO5S/c1-2-21(25)22(24-29-23(26)18-9-5-3-6-10-18)17-13-15-20(16-14-17)30(27,28)19-11-7-4-8-12-19/h3-16H,2H2,1H3/b24-22-
InChIKeyYOUQMKAUSVMFTL-GYHWCHFESA-N
XLogP4.06
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
[4-(benzenesulfonyl)phenyl]-phenylmethanone
CID 1040286
(1-oxobutan-2-ylideneamino) benzoate
CID 175932677
[(Z)-(2-imino-1,2-diphenylethylidene)amino] benzoate
CID 89150925
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
1-(benzenesulfonyl)-4-ethylbenzene
CID 578693
[[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate
CID 175013412
[(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 89338659
(1-phenylhexylideneamino) 4-phenylbenzoate
CID 3098243
(3-oxopentan-2-ylideneamino) benzenesulfonate
CID 173378620
[(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate
CID 131876396
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[4-(benzenesulfonyl)phenyl]-2-oxobutylidene]amino] benzoate?
The IUPAC name of [(Z)-[1-[4-(benzenesulfonyl)phenyl]-2-oxobutylidene]amino] benzoate (CID 141426600) is [(Z)-[1-[4-(benzenesulfonyl)phenyl]-2-oxobutylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[1-[4-(benzenesulfonyl)phenyl]-2-oxobutylidene]amino] benzoate?
The canonical SMILES for [(Z)-[1-[4-(benzenesulfonyl)phenyl]-2-oxobutylidene]amino] benzoate is CCC(=O)/C(=N\OC(=O)c1ccccc1)c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [(Z)-[1-[4-(benzenesulfonyl)phenyl]-2-oxobutylidene]amino] benzoate?
The InChIKey is YOUQMKAUSVMFTL-GYHWCHFESA-N. The full InChI is InChI=1S/C23H19NO5S/c1-2-21(25)22(24-29-23(26)18-9-5-3-6-10-18)17-13-15-20(16-14-17)30(27,28)19-11-7-4-8-12-19/h3-16H,2H2,1H3/b24-22-.
What are the key properties of [(Z)-[1-[4-(benzenesulfonyl)phenyl]-2-oxobutylidene]amino] benzoate?
[(Z)-[1-[4-(benzenesulfonyl)phenyl]-2-oxobutylidene]amino] benzoate has a molecular weight of 421.47 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[4-(benzenesulfonyl)phenyl]-2-oxobutylidene]amino] benzoate is sourced from PubChem (CID 141426600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).