1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3,4-dihydro-2H-quinoline

C17H18FNO3S — CID 110749901

IUPAC1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3,4-dihydro-2H-quinoline
SMILESCOc1ccc2c(c1)N(S(=O)(=O)Cc1ccc(F)cc1)CCC2
InChIInChI=1S/C17H18FNO3S/c1-22-16-9-6-14-3-2-10-19(17(14)11-16)23(20,21)12-13-4-7-15(18)8-5-13/h4-9,11H,2-3,10,12H2,1H3
InChIKeyANEZUMGJJFPNLL-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.12
Rot. Bonds4

About 1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3,4-dihydro-2H-quinoline

1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3,4-dihydro-2H-quinoline (PubChem CID 110749901) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3,4-dihydro-2H-quinoline
PubChem CID110749901
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3,4-dihydro-2H-quinoline
SMILESCOc1ccc2c(c1)N(S(=O)(=O)Cc1ccc(F)cc1)CCC2
InChIInChI=1S/C17H18FNO3S/c1-22-16-9-6-14-3-2-10-19(17(14)11-16)23(20,21)12-13-4-7-15(18)8-5-13/h4-9,11H,2-3,10,12H2,1H3
InChIKeyANEZUMGJJFPNLL-UHFFFAOYSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3,4-dihydro-2H-quinoline (CID 110749901) is 1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3,4-dihydro-2H-quinoline is COc1ccc2c(c1)N(S(=O)(=O)Cc1ccc(F)cc1)CCC2.
What is the InChIKey of 1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3,4-dihydro-2H-quinoline?
The InChIKey is ANEZUMGJJFPNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3S/c1-22-16-9-6-14-3-2-10-19(17(14)11-16)23(20,21)12-13-4-7-15(18)8-5-13/h4-9,11H,2-3,10,12H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3,4-dihydro-2H-quinoline?
1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3,4-dihydro-2H-quinoline has a molecular weight of 335.40 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 110749901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).