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

C30H28N4O5S2 — CID 24762252

IUPAC4-[2-(benzenesulfonamido)-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(NS(=O)(=O)c1ccccc1)=C(C#N)C2c1ccccc1
InChIInChI=1S/C30H28N4O5S2/c1-30(2)17-25-28(26(35)18-30)27(20-9-5-3-6-10-20)24(19-31)29(33-41(38,39)23-11-7-4-8-12-23)34(25)21-13-15-22(16-14-21)40(32,36)37/h3-16,27,33H,17-18H2,1-2H3,(H2,32,36,37)
InChIKeyRROSMSNANZKPMT-UHFFFAOYSA-N
MW588.71 g/mol
LogP4.29
Rot. Bonds6

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

4-[2-(benzenesulfonamido)-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide (PubChem CID 24762252) has the molecular formula C30H28N4O5S2 and a molecular weight of 588.71 g/mol. Its IUPAC name is 4-[2-(benzenesulfonamido)-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(benzenesulfonamido)-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide
PubChem CID24762252
Molecular FormulaC30H28N4O5S2
Molecular Weight588.71 g/mol
Exact Mass588.15
IUPAC Name4-[2-(benzenesulfonamido)-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(NS(=O)(=O)c1ccccc1)=C(C#N)C2c1ccccc1
InChIInChI=1S/C30H28N4O5S2/c1-30(2)17-25-28(26(35)18-30)27(20-9-5-3-6-10-20)24(19-31)29(33-41(38,39)23-11-7-4-8-12-23)34(25)21-13-15-22(16-14-21)40(32,36)37/h3-16,27,33H,17-18H2,1-2H3,(H2,32,36,37)
InChIKeyRROSMSNANZKPMT-UHFFFAOYSA-N
XLogP4.29
TPSA150.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide
CID 24788147
4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide
CID 4691345
(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40905709
2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3796502
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3705319
2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2969258
(4R)-2-amino-1-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248082
methyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate
CID 3411934
4-[7,7-dimethyl-2,5-dioxo-4-(4-phenylmethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzenesulfonamide
CID 25037018
methyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate
CID 3727162

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonamido)-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(benzenesulfonamido)-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide (CID 24762252) is 4-[2-(benzenesulfonamido)-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(benzenesulfonamido)-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(benzenesulfonamido)-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide is CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(NS(=O)(=O)c1ccccc1)=C(C#N)C2c1ccccc1.
What is the InChIKey of 4-[2-(benzenesulfonamido)-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide?
The InChIKey is RROSMSNANZKPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5S2/c1-30(2)17-25-28(26(35)18-30)27(20-9-5-3-6-10-20)24(19-31)29(33-41(38,39)23-11-7-4-8-12-23)34(25)21-13-15-22(16-14-21)40(32,36)37/h3-16,27,33H,17-18H2,1-2H3,(H2,32,36,37).
What are the key properties of 4-[2-(benzenesulfonamido)-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide?
4-[2-(benzenesulfonamido)-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide has a molecular weight of 588.71 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonamido)-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide is sourced from PubChem (CID 24762252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).