(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone

C22H25N3O5S — CID 166194281

IUPAC(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
SMILESCc1cccc2c1N(C(=O)C1CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C1)CCC2
InChIInChI=1S/C22H25N3O5S/c1-16-5-2-6-17-7-4-14-24(21(16)17)22(26)18-8-3-13-23(15-18)31(29,30)20-11-9-19(10-12-20)25(27)28/h2,5-6,9-12,18H,3-4,7-8,13-15H2,1H3
InChIKeyRDDJETHPUYDBTQ-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.28
Rot. Bonds4

About (8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone

(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 166194281) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is (8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID166194281
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
SMILESCc1cccc2c1N(C(=O)C1CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C1)CCC2
InChIInChI=1S/C22H25N3O5S/c1-16-5-2-6-17-7-4-14-24(21(16)17)22(26)18-8-3-13-23(15-18)31(29,30)20-11-9-19(10-12-20)25(27)28/h2,5-6,9-12,18H,3-4,7-8,13-15H2,1H3
InChIKeyRDDJETHPUYDBTQ-UHFFFAOYSA-N
XLogP3.28
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.28
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-(benzenesulfonyl)piperidin-3-yl]-(7-methyl-2,3-dihydroindol-1-yl)methanone
CID 112835728
(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 55480235
(5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 166197392
(4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 166216907
[(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 6550021
[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 30329086
(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 55481052
3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119351477
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
CID 39894254
(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
CID 7058472
1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide
CID 55668421

Frequently Asked Questions

What is the IUPAC name of (8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of (8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone (CID 166194281) is (8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for (8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for (8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone is Cc1cccc2c1N(C(=O)C1CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C1)CCC2.
What is the InChIKey of (8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is RDDJETHPUYDBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-16-5-2-6-17-7-4-14-24(21(16)17)22(26)18-8-3-13-23(15-18)31(29,30)20-11-9-19(10-12-20)25(27)28/h2,5-6,9-12,18H,3-4,7-8,13-15H2,1H3.
What are the key properties of (8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone?
(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 443.53 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 166194281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).