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

C16H16N2O5S — CID 2897945

IUPAC1-(4-methoxy-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
SMILESCOc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O5S/c1-23-16-9-8-13(11-15(16)18(19)20)24(21,22)17-10-4-6-12-5-2-3-7-14(12)17/h2-3,5,7-9,11H,4,6,10H2,1H3
InChIKeyDZMAYBRPHAAHBD-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.74
Rot. Bonds4

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

1-(4-methoxy-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline (PubChem CID 2897945) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
PubChem CID2897945
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name1-(4-methoxy-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
SMILESCOc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O5S/c1-23-16-9-8-13(11-15(16)18(19)20)24(21,22)17-10-4-6-12-5-2-3-7-14(12)17/h2-3,5,7-9,11H,4,6,10H2,1H3
InChIKeyDZMAYBRPHAAHBD-UHFFFAOYSA-N
XLogP2.74
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline (CID 2897945) is 1-(4-methoxy-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline is COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline?
The InChIKey is DZMAYBRPHAAHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-23-16-9-8-13(11-15(16)18(19)20)24(21,22)17-10-4-6-12-5-2-3-7-14(12)17/h2-3,5,7-9,11H,4,6,10H2,1H3.
What are the key properties of 1-(4-methoxy-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline?
1-(4-methoxy-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline has a molecular weight of 348.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 2897945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).