4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide

C25H26N4O4S — CID 24788147

IUPAC4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide
SMILESCOc1ccccc1C1C(C#N)=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H26N4O4S/c1-25(2)12-19-23(20(30)13-25)22(17-6-4-5-7-21(17)33-3)18(14-26)24(27)29(19)15-8-10-16(11-9-15)34(28,31)32/h4-11,22H,12-13,27H2,1-3H3,(H2,28,31,32)
InChIKeyXEDJZIQBMGSXQK-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.28
Rot. Bonds4

About 4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide

4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide (PubChem CID 24788147) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide
PubChem CID24788147
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide
SMILESCOc1ccccc1C1C(C#N)=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H26N4O4S/c1-25(2)12-19-23(20(30)13-25)22(17-6-4-5-7-21(17)33-3)18(14-26)24(27)29(19)15-8-10-16(11-9-15)34(28,31)32/h4-11,22H,12-13,27H2,1-3H3,(H2,28,31,32)
InChIKeyXEDJZIQBMGSXQK-UHFFFAOYSA-N
XLogP3.28
TPSA139.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-2-amino-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2222121
4-[(4S)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide
CID 29055389
4-[(4R)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide
CID 29055390
9-(2-methoxyphenyl)-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 1362259
4-[2-amino-3-cyano-4-(4-methoxynaphthalen-1-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide
CID 46206721
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40732396
(4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041356
4-[2-(benzenesulfonamido)-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide
CID 24762252
(4R)-2-amino-1-(4-bromophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2304435
(4S)-2-amino-1-(4-bromophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2304434
(4R)-2-amino-1-(4-chlorophenyl)-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844192
ethyl 2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 172871608

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide (CID 24788147) is 4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide is COc1ccccc1C1C(C#N)=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide?
The InChIKey is XEDJZIQBMGSXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-25(2)12-19-23(20(30)13-25)22(17-6-4-5-7-21(17)33-3)18(14-26)24(27)29(19)15-8-10-16(11-9-15)34(28,31)32/h4-11,22H,12-13,27H2,1-3H3,(H2,28,31,32).
What are the key properties of 4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide?
4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide has a molecular weight of 478.57 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide is sourced from PubChem (CID 24788147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).