[(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate

C17H15Cl2NO4S — CID 2739093

IUPAC[(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate
SMILESCC(CC(=O)ON=Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15Cl2NO4S/c1-12(25(22,23)16-8-6-15(19)7-9-16)10-17(21)24-20-11-13-2-4-14(18)5-3-13/h2-9,11-12H,10H2,1H3
InChIKeyHUXWYNSKHOJRAC-UHFFFAOYSA-N
MW400.28 g/mol
LogP4.12
Rot. Bonds6

About [(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate

[(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate (PubChem CID 2739093) has the molecular formula C17H15Cl2NO4S and a molecular weight of 400.28 g/mol. Its IUPAC name is [(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate.

Molecular Properties

Compound Name[(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate
PubChem CID2739093
Molecular FormulaC17H15Cl2NO4S
Molecular Weight400.28 g/mol
Exact Mass399.01
IUPAC Name[(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate
SMILESCC(CC(=O)ON=Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15Cl2NO4S/c1-12(25(22,23)16-8-6-15(19)7-9-16)10-17(21)24-20-11-13-2-4-14(18)5-3-13/h2-9,11-12H,10H2,1H3
InChIKeyHUXWYNSKHOJRAC-UHFFFAOYSA-N
XLogP4.12
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate
CID 42555577
[(4-chlorophenyl)methylideneamino] acetate
CID 57215525
[4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate
CID 6976175
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265
methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate
CID 63237942
[(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate
CID 71531006
6-(4-chlorophenyl)sulfonylhept-3-en-2-one
CID 57312268
[(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate
CID 6894030
2-[(4-chlorophenyl)methylideneamino]propanoate
CID 19426325
(2R)-2-(4-chlorophenyl)sulfonyl-4-methylpentanamide
CID 150685288
[(Z)-(4-methylphenyl)methylideneamino] 2-(2,4-dichlorophenoxy)acetate
CID 5398332
(Z)-1-(4-chlorophenyl)-N-methoxymethanimine
CID 5374184

Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate?
The IUPAC name of [(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate (CID 2739093) is [(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate.
What is the SMILES notation for [(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate?
The canonical SMILES for [(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate is CC(CC(=O)ON=Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate?
The InChIKey is HUXWYNSKHOJRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO4S/c1-12(25(22,23)16-8-6-15(19)7-9-16)10-17(21)24-20-11-13-2-4-14(18)5-3-13/h2-9,11-12H,10H2,1H3.
What are the key properties of [(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate?
[(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate has a molecular weight of 400.28 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate is sourced from PubChem (CID 2739093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).