2-[1-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide

C28H22F3N3O3S — CID 67038625

IUPAC2-[1-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide
SMILESCc1ccc(S(=O)(=O)N2CCC(=CC(=O)Nc3ccc4cccnc4c3)c3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C28H22F3N3O3S/c1-18-4-9-23(10-5-18)38(36,37)34-14-12-20(24-11-7-21(16-26(24)34)28(29,30)31)15-27(35)33-22-8-6-19-3-2-13-32-25(19)17-22/h2-11,13,15-17H,12,14H2,1H3,(H,33,35)
InChIKeyYQEDAVWOKBSEFT-UHFFFAOYSA-N
MW537.56 g/mol
LogP6.18
Rot. Bonds4

About 2-[1-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide

2-[1-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide (PubChem CID 67038625) has the molecular formula C28H22F3N3O3S and a molecular weight of 537.56 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide
PubChem CID67038625
Molecular FormulaC28H22F3N3O3S
Molecular Weight537.56 g/mol
Exact Mass537.13
IUPAC Name2-[1-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide
SMILESCc1ccc(S(=O)(=O)N2CCC(=CC(=O)Nc3ccc4cccnc4c3)c3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C28H22F3N3O3S/c1-18-4-9-23(10-5-18)38(36,37)34-14-12-20(24-11-7-21(16-26(24)34)28(29,30)31)15-27(35)33-22-8-6-19-3-2-13-32-25(19)17-22/h2-11,13,15-17H,12,14H2,1H3,(H,33,35)
InChIKeyYQEDAVWOKBSEFT-UHFFFAOYSA-N
XLogP6.18
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide (CID 67038625) is 2-[1-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide is Cc1ccc(S(=O)(=O)N2CCC(=CC(=O)Nc3ccc4cccnc4c3)c3ccc(C(F)(F)F)cc32)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide?
The InChIKey is YQEDAVWOKBSEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O3S/c1-18-4-9-23(10-5-18)38(36,37)34-14-12-20(24-11-7-21(16-26(24)34)28(29,30)31)15-27(35)33-22-8-6-19-3-2-13-32-25(19)17-22/h2-11,13,15-17H,12,14H2,1H3,(H,33,35).
What are the key properties of 2-[1-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide?
2-[1-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide has a molecular weight of 537.56 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4-ylidene]-N-quinolin-7-ylacetamide is sourced from PubChem (CID 67038625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).