N-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-N-methyl-4-nitrobenzenesulfonamide

C20H23N3O5S — CID 2216284

IUPACN-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(CCCC(=O)N1CCCc2ccccc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O5S/c1-21(29(27,28)18-12-10-17(11-13-18)23(25)26)14-5-9-20(24)22-15-4-7-16-6-2-3-8-19(16)22/h2-3,6,8,10-13H,4-5,7,9,14-15H2,1H3
InChIKeyAEDYHOSLCLXNRR-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.97
Rot. Bonds7

About N-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-N-methyl-4-nitrobenzenesulfonamide

N-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 2216284) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-N-methyl-4-nitrobenzenesulfonamide
PubChem CID2216284
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(CCCC(=O)N1CCCc2ccccc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O5S/c1-21(29(27,28)18-12-10-17(11-13-18)23(25)26)14-5-9-20(24)22-15-4-7-16-6-2-3-8-19(16)22/h2-3,6,8,10-13H,4-5,7,9,14-15H2,1H3
InChIKeyAEDYHOSLCLXNRR-UHFFFAOYSA-N
XLogP2.97
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868
4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate
CID 3663082
1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one
CID 84550980
N-butyl-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2441689
1-acetyl-N-butyl-N-methyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 46361610
3-(3,4-dihydro-2H-quinolin-1-yl)-N-methyl-3-oxo-N-phenylpropane-1-sulfonamide
CID 110342965
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone
CID 1129875
N-(2-chlorophenyl)-N-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113143717
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 2412874
2-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 30235638
4-[3,4-dihydro-2H-quinoline-1-carbonyl(methyl)amino]butanoic acid
CID 43329794
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 60617604

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-N-methyl-4-nitrobenzenesulfonamide (CID 2216284) is N-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-N-methyl-4-nitrobenzenesulfonamide is CN(CCCC(=O)N1CCCc2ccccc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is AEDYHOSLCLXNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-21(29(27,28)18-12-10-17(11-13-18)23(25)26)14-5-9-20(24)22-15-4-7-16-6-2-3-8-19(16)22/h2-3,6,8,10-13H,4-5,7,9,14-15H2,1H3.
What are the key properties of N-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-N-methyl-4-nitrobenzenesulfonamide?
N-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 417.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 2216284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).