1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline

C17H18N2O4S — CID 2916601

IUPAC1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
SMILESCc1cc(C)c(S(=O)(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4S/c1-12-10-13(2)17(11-16(12)19(20)21)24(22,23)18-9-5-7-14-6-3-4-8-15(14)18/h3-4,6,8,10-11H,5,7,9H2,1-2H3
InChIKeyDDEVAHAQQVSDGZ-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.35
Rot. Bonds3

About 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline

1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline (PubChem CID 2916601) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
PubChem CID2916601
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
SMILESCc1cc(C)c(S(=O)(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4S/c1-12-10-13(2)17(11-16(12)19(20)21)24(22,23)18-9-5-7-14-6-3-4-8-15(14)18/h3-4,6,8,10-11H,5,7,9H2,1-2H3
InChIKeyDDEVAHAQQVSDGZ-UHFFFAOYSA-N
XLogP3.35
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-nitrothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinoline
CID 23119920
1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 162728083
1-(2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 51169545
1-(5-isocyano-4-nitrothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine
CID 58794332
1-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 669103
3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]-1H-pyridazin-6-one
CID 23611829
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methyl-3-nitrophenyl)benzamide
CID 26575248
2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol
CID 81233664
(3aR,7aR)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 99768681
3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid
CID 9235357
1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-2H-quinoline
CID 62998708
1-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinoline
CID 110865622

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline (CID 2916601) is 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline is Cc1cc(C)c(S(=O)(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline?
The InChIKey is DDEVAHAQQVSDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12-10-13(2)17(11-16(12)19(20)21)24(22,23)18-9-5-7-14-6-3-4-8-15(14)18/h3-4,6,8,10-11H,5,7,9H2,1-2H3.
What are the key properties of 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline?
1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline has a molecular weight of 346.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 2916601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).