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

C16H16N2O4S — CID 23120230

IUPAC4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
SMILESCC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C16H16N2O4S/c1-12-9-10-17(16-8-3-2-7-15(12)16)23(21,22)14-6-4-5-13(11-14)18(19)20/h2-8,11-12H,9-10H2,1H3
InChIKeyYHGYLZPZCRQEEM-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.30
Rot. Bonds3

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

4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline (PubChem CID 23120230) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
PubChem CID23120230
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
SMILESCC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C16H16N2O4S/c1-12-9-10-17(16-8-3-2-7-15(12)16)23(21,22)14-6-4-5-13(11-14)18(19)20/h2-8,11-12H,9-10H2,1H3
InChIKeyYHGYLZPZCRQEEM-UHFFFAOYSA-N
XLogP3.30
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.30
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-nitrophenyl)sulfonyl-2,3-dihydroindole
CID 2952438
1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline
CID 110737850
7-methoxy-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-ol
CID 110637225
8-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-ol
CID 110637071
(4S)-4-methyl-1-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-2H-quinoline
CID 99798837
1-(3-nitrophenyl)sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine
CID 23120118
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
3-methyl-4-(3-nitrophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one
CID 23119813
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 62672435
1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 110399892
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline (CID 23120230) is 4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline is CC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline?
The InChIKey is YHGYLZPZCRQEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-12-9-10-17(16-8-3-2-7-15(12)16)23(21,22)14-6-4-5-13(11-14)18(19)20/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline?
4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline has a molecular weight of 332.38 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 23120230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).