4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

C27H21ClF3N3O5S — CID 3279547

IUPAC4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H21ClF3N3O5S/c28-23-9-8-18(15-24(23)40(37,38)33-10-12-39-13-11-33)32-16-22-20-6-1-2-7-21(20)25(35)34(26(22)36)19-5-3-4-17(14-19)27(29,30)31/h1-9,14-16,36H,10-13H2/b32-16+
InChIKeyMUWVASNERNCMKA-KPGMTVGESA-N
MW592.00 g/mol
LogP5.14
Rot. Bonds5

About 4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 3279547) has the molecular formula C27H21ClF3N3O5S and a molecular weight of 592.00 g/mol. Its IUPAC name is 4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID3279547
Molecular FormulaC27H21ClF3N3O5S
Molecular Weight592.00 g/mol
Exact Mass591.08
IUPAC Name4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H21ClF3N3O5S/c28-23-9-8-18(15-24(23)40(37,38)33-10-12-39-13-11-33)32-16-22-20-6-1-2-7-21(20)25(35)34(26(22)36)19-5-3-4-17(14-19)27(29,30)31/h1-9,14-16,36H,10-13H2/b32-16+
InChIKeyMUWVASNERNCMKA-KPGMTVGESA-N
XLogP5.14
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.00
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 3279547) is 4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is MUWVASNERNCMKA-KPGMTVGESA-N. The full InChI is InChI=1S/C27H21ClF3N3O5S/c28-23-9-8-18(15-24(23)40(37,38)33-10-12-39-13-11-33)32-16-22-20-6-1-2-7-21(20)25(35)34(26(22)36)19-5-3-4-17(14-19)27(29,30)31/h1-9,14-16,36H,10-13H2/b32-16+.
What are the key properties of 4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 592.00 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 3279547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).