2-methyl-5-[4-methyl-3-[(8-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrazolidin-1-ium 1-oxide

C21H26N3O3S+ — CID 170980925

IUPAC2-methyl-5-[4-methyl-3-[(8-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrazolidin-1-ium 1-oxide
SMILESCc1ccc(C2CCN(C)[N+]2=O)cc1S(=O)(=O)N1CCCc2cccc(C)c21
InChIInChI=1S/C21H26N3O3S/c1-15-9-10-18(19-11-13-22(3)24(19)25)14-20(15)28(26,27)23-12-5-8-17-7-4-6-16(2)21(17)23/h4,6-7,9-10,14,19H,5,8,11-13H2,1-3H3/q+1
InChIKeyJIAXCTMOIBUFIP-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.52
Rot. Bonds3

About 2-methyl-5-[4-methyl-3-[(8-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrazolidin-1-ium 1-oxide

2-methyl-5-[4-methyl-3-[(8-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrazolidin-1-ium 1-oxide (PubChem CID 170980925) has the molecular formula C21H26N3O3S+ and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-methyl-5-[4-methyl-3-[(8-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrazolidin-1-ium 1-oxide.

Molecular Properties

Compound Name2-methyl-5-[4-methyl-3-[(8-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrazolidin-1-ium 1-oxide
PubChem CID170980925
Molecular FormulaC21H26N3O3S+
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC Name2-methyl-5-[4-methyl-3-[(8-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrazolidin-1-ium 1-oxide
SMILESCc1ccc(C2CCN(C)[N+]2=O)cc1S(=O)(=O)N1CCCc2cccc(C)c21
InChIInChI=1S/C21H26N3O3S/c1-15-9-10-18(19-11-13-22(3)24(19)25)14-20(15)28(26,27)23-12-5-8-17-7-4-6-16(2)21(17)23/h4,6-7,9-10,14,19H,5,8,11-13H2,1-3H3/q+1
InChIKeyJIAXCTMOIBUFIP-UHFFFAOYSA-N
XLogP3.52
TPSA60.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(8-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]aniline
CID 61105845
8-methyl-1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline
CID 64591215
1-(bromomethylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline
CID 83084250
1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-7-methyl-2,3-dihydroindole
CID 112846336
S-tert-butylthiohydroxylamine;ethane;8-methyl-1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 170980960
1-(5-chloro-2-methylphenyl)sulfonyl-2,3-dihydroindol-7-amine
CID 114456043
1-(2,5-dimethylphenyl)sulfonyl-8-methyl-3,4-dihydro-2H-quinolin-4-ol
CID 110637023
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 154787079
1-(4-chlorobutylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline
CID 116815081
1-(2,5-dichlorophenyl)sulfonyl-8-fluoro-3,4-dihydro-2H-quinoline
CID 24656900
2-cyclopropyl-5-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]-1,3-oxazole
CID 20959140
8-fluoro-1-(3-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline
CID 39846351

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-methyl-3-[(8-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrazolidin-1-ium 1-oxide?
The IUPAC name of 2-methyl-5-[4-methyl-3-[(8-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrazolidin-1-ium 1-oxide (CID 170980925) is 2-methyl-5-[4-methyl-3-[(8-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrazolidin-1-ium 1-oxide.
What is the SMILES notation for 2-methyl-5-[4-methyl-3-[(8-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrazolidin-1-ium 1-oxide?
The canonical SMILES for 2-methyl-5-[4-methyl-3-[(8-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrazolidin-1-ium 1-oxide is Cc1ccc(C2CCN(C)[N+]2=O)cc1S(=O)(=O)N1CCCc2cccc(C)c21.
What is the InChIKey of 2-methyl-5-[4-methyl-3-[(8-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrazolidin-1-ium 1-oxide?
The InChIKey is JIAXCTMOIBUFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N3O3S/c1-15-9-10-18(19-11-13-22(3)24(19)25)14-20(15)28(26,27)23-12-5-8-17-7-4-6-16(2)21(17)23/h4,6-7,9-10,14,19H,5,8,11-13H2,1-3H3/q+1.
What are the key properties of 2-methyl-5-[4-methyl-3-[(8-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrazolidin-1-ium 1-oxide?
2-methyl-5-[4-methyl-3-[(8-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrazolidin-1-ium 1-oxide has a molecular weight of 400.52 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-methyl-3-[(8-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrazolidin-1-ium 1-oxide is sourced from PubChem (CID 170980925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).