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

C24H23N5O5S — CID 29055390

IUPAC4-[(4R)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc([N+](=O)[O-])cc1)C(N)=C(C#N)[C@H]2c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H23N5O5S/c1-24(2)11-19-22(20(30)12-24)21(14-3-9-17(10-4-14)35(27,33)34)18(13-25)23(26)28(19)15-5-7-16(8-6-15)29(31)32/h3-10,21H,11-12,26H2,1-2H3,(H2,27,33,34)/t21-/m1/s1
InChIKeyDNOFJVDPXKVKAI-OAQYLSRUSA-N
MW493.55 g/mol
LogP3.18
Rot. Bonds4

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

4-[(4R)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide (PubChem CID 29055390) has the molecular formula C24H23N5O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4R)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide
PubChem CID29055390
Molecular FormulaC24H23N5O5S
Molecular Weight493.55 g/mol
Exact Mass493.14
IUPAC Name4-[(4R)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc([N+](=O)[O-])cc1)C(N)=C(C#N)[C@H]2c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H23N5O5S/c1-24(2)11-19-22(20(30)12-24)21(14-3-9-17(10-4-14)35(27,33)34)18(13-25)23(26)28(19)15-5-7-16(8-6-15)29(31)32/h3-10,21H,11-12,26H2,1-2H3,(H2,27,33,34)/t21-/m1/s1
InChIKeyDNOFJVDPXKVKAI-OAQYLSRUSA-N
XLogP3.18
TPSA173.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40905709
(4R)-2-amino-1-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248082
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3705319
(4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40829815
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40732396
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3822340
4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide
CID 24788147
2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3796502
(4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40829818
2-amino-1,4-bis(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3940742
4-[2-(benzenesulfonamido)-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide
CID 24762252

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide (CID 29055390) is 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide is CC1(C)CC(=O)C2=C(C1)N(c1ccc([N+](=O)[O-])cc1)C(N)=C(C#N)[C@H]2c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide?
The InChIKey is DNOFJVDPXKVKAI-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23N5O5S/c1-24(2)11-19-22(20(30)12-24)21(14-3-9-17(10-4-14)35(27,33)34)18(13-25)23(26)28(19)15-5-7-16(8-6-15)29(31)32/h3-10,21H,11-12,26H2,1-2H3,(H2,27,33,34)/t21-/m1/s1.
What are the key properties of 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide?
4-[(4R)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide has a molecular weight of 493.55 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide is sourced from PubChem (CID 29055390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).