[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate

C18H16ClF3N2O4S — CID 42555577

IUPAC[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate
SMILESC[C@H](CC(=O)O/N=C(\N)c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClF3N2O4S/c1-11(29(26,27)15-8-6-14(19)7-9-15)10-16(25)28-24-17(23)12-2-4-13(5-3-12)18(20,21)22/h2-9,11H,10H2,1H3,(H2,23,24)/t11-/m1/s1
InChIKeyMHPJZIAMXBAGSP-LLVKDONJSA-N
MW448.85 g/mol
LogP3.77
Rot. Bonds6

About [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate

[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate (PubChem CID 42555577) has the molecular formula C18H16ClF3N2O4S and a molecular weight of 448.85 g/mol. Its IUPAC name is [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate.

Molecular Properties

Compound Name[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate
PubChem CID42555577
Molecular FormulaC18H16ClF3N2O4S
Molecular Weight448.85 g/mol
Exact Mass448.05
IUPAC Name[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate
SMILESC[C@H](CC(=O)O/N=C(\N)c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClF3N2O4S/c1-11(29(26,27)15-8-6-14(19)7-9-15)10-16(25)28-24-17(23)12-2-4-13(5-3-12)18(20,21)22/h2-9,11H,10H2,1H3,(H2,23,24)/t11-/m1/s1
InChIKeyMHPJZIAMXBAGSP-LLVKDONJSA-N
XLogP3.77
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.85
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate
CID 6976175
[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate
CID 2799622
[(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate
CID 2739093
4-chloro-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 58597499
ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 58198449
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate
CID 2960848
[(Z)-[amino-[4-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] acetate
CID 59533943
4-chloro-N-[2-[3-(4-fluorophenyl)sulfonylbutanoylamino]ethyl]benzamide
CID 86890227
2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 58198696
[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate
CID 6280853
(2R)-2-(4-chlorophenyl)sulfonyl-4-methylpentanamide
CID 150685288
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate?
The IUPAC name of [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate (CID 42555577) is [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate.
What is the SMILES notation for [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate?
The canonical SMILES for [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate is C[C@H](CC(=O)O/N=C(\N)c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate?
The InChIKey is MHPJZIAMXBAGSP-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16ClF3N2O4S/c1-11(29(26,27)15-8-6-14(19)7-9-15)10-16(25)28-24-17(23)12-2-4-13(5-3-12)18(20,21)22/h2-9,11H,10H2,1H3,(H2,23,24)/t11-/m1/s1.
What are the key properties of [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate?
[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate has a molecular weight of 448.85 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate is sourced from PubChem (CID 42555577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).