4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide

C22H20N4O3S — CID 4691345

IUPAC4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide
SMILESN#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)C1c1ccccc1
InChIInChI=1S/C22H20N4O3S/c23-13-17-20(14-5-2-1-3-6-14)21-18(7-4-8-19(21)27)26(22(17)24)15-9-11-16(12-10-15)30(25,28)29/h1-3,5-6,9-12,20H,4,7-8,24H2,(H2,25,28,29)
InChIKeyLVCADXCIILQBHR-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.64
Rot. Bonds3

About 4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide

4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide (PubChem CID 4691345) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide
PubChem CID4691345
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide
SMILESN#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)C1c1ccccc1
InChIInChI=1S/C22H20N4O3S/c23-13-17-20(14-5-2-1-3-6-14)21-18(7-4-8-19(21)27)26(22(17)24)15-9-11-16(12-10-15)30(25,28)29/h1-3,5-6,9-12,20H,4,7-8,24H2,(H2,25,28,29)
InChIKeyLVCADXCIILQBHR-UHFFFAOYSA-N
XLogP2.64
TPSA130.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4R)-2-amino-3-cyano-4-(1H-indol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide
CID 39048004
4-[2-amino-3-cyano-4-(4-methoxynaphthalen-1-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide
CID 46206721
(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1238202
2-amino-1,4-bis(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3940742
(4R)-2-amino-1-(4-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1249117
2-amino-1-(4-nitrophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3433697
2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3508605
2-amino-1-(4-bromophenyl)-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3955246
2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2845059
2-amino-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23903725
N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]benzamide
CID 50994181
4-[(4S)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide
CID 29055389

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide?
The IUPAC name of 4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide (CID 4691345) is 4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide?
The canonical SMILES for 4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide is N#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)C1c1ccccc1.
What is the InChIKey of 4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide?
The InChIKey is LVCADXCIILQBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c23-13-17-20(14-5-2-1-3-6-14)21-18(7-4-8-19(21)27)26(22(17)24)15-9-11-16(12-10-15)30(25,28)29/h1-3,5-6,9-12,20H,4,7-8,24H2,(H2,25,28,29).
What are the key properties of 4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide?
4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide has a molecular weight of 420.49 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide is sourced from PubChem (CID 4691345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).