(3E)-2-amino-4-[4-(benzenesulfonyl)phenyl]-3-[hydroxy-(4-methylphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one

C31H30N2O4S — CID 166034053

IUPAC(3E)-2-amino-4-[4-(benzenesulfonyl)phenyl]-3-[hydroxy-(4-methylphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
SMILESCc1ccc(/C(O)=C2\C(N)=NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H30N2O4S/c1-19-9-11-21(12-10-19)29(35)28-26(27-24(33-30(28)32)17-31(2,3)18-25(27)34)20-13-15-23(16-14-20)38(36,37)22-7-5-4-6-8-22/h4-16,26,35H,17-18H2,1-3H3,(H2,32,33)/b29-28+
InChIKeyJAMMOVCYFMXBAD-ZQHSETAFSA-N
MW526.66 g/mol
LogP5.89
Rot. Bonds4

About (3E)-2-amino-4-[4-(benzenesulfonyl)phenyl]-3-[hydroxy-(4-methylphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one

(3E)-2-amino-4-[4-(benzenesulfonyl)phenyl]-3-[hydroxy-(4-methylphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one (PubChem CID 166034053) has the molecular formula C31H30N2O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is (3E)-2-amino-4-[4-(benzenesulfonyl)phenyl]-3-[hydroxy-(4-methylphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

Compound Name(3E)-2-amino-4-[4-(benzenesulfonyl)phenyl]-3-[hydroxy-(4-methylphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
PubChem CID166034053
Molecular FormulaC31H30N2O4S
Molecular Weight526.66 g/mol
Exact Mass526.19
IUPAC Name(3E)-2-amino-4-[4-(benzenesulfonyl)phenyl]-3-[hydroxy-(4-methylphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
SMILESCc1ccc(/C(O)=C2\C(N)=NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H30N2O4S/c1-19-9-11-21(12-10-19)29(35)28-26(27-24(33-30(28)32)17-31(2,3)18-25(27)34)20-13-15-23(16-14-20)38(36,37)22-7-5-4-6-8-22/h4-16,26,35H,17-18H2,1-3H3,(H2,32,33)/b29-28+
InChIKeyJAMMOVCYFMXBAD-ZQHSETAFSA-N
XLogP5.89
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-amino-4-[4-(benzenesulfonyl)phenyl]-3-[hydroxy-(4-methylphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
The IUPAC name of (3E)-2-amino-4-[4-(benzenesulfonyl)phenyl]-3-[hydroxy-(4-methylphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one (CID 166034053) is (3E)-2-amino-4-[4-(benzenesulfonyl)phenyl]-3-[hydroxy-(4-methylphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one.
What is the SMILES notation for (3E)-2-amino-4-[4-(benzenesulfonyl)phenyl]-3-[hydroxy-(4-methylphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
The canonical SMILES for (3E)-2-amino-4-[4-(benzenesulfonyl)phenyl]-3-[hydroxy-(4-methylphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one is Cc1ccc(/C(O)=C2\C(N)=NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(S(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of (3E)-2-amino-4-[4-(benzenesulfonyl)phenyl]-3-[hydroxy-(4-methylphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
The InChIKey is JAMMOVCYFMXBAD-ZQHSETAFSA-N. The full InChI is InChI=1S/C31H30N2O4S/c1-19-9-11-21(12-10-19)29(35)28-26(27-24(33-30(28)32)17-31(2,3)18-25(27)34)20-13-15-23(16-14-20)38(36,37)22-7-5-4-6-8-22/h4-16,26,35H,17-18H2,1-3H3,(H2,32,33)/b29-28+.
What are the key properties of (3E)-2-amino-4-[4-(benzenesulfonyl)phenyl]-3-[hydroxy-(4-methylphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
(3E)-2-amino-4-[4-(benzenesulfonyl)phenyl]-3-[hydroxy-(4-methylphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 526.66 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-amino-4-[4-(benzenesulfonyl)phenyl]-3-[hydroxy-(4-methylphenyl)methylidene]-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 166034053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).