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

C18H20FNO3S — CID 110663007

IUPAC1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3-methyl-3,4-dihydro-2H-quinoline
SMILESCOc1ccc2c(c1)N(S(=O)(=O)Cc1ccc(F)cc1)CC(C)C2
InChIInChI=1S/C18H20FNO3S/c1-13-9-15-5-8-17(23-2)10-18(15)20(11-13)24(21,22)12-14-3-6-16(19)7-4-14/h3-8,10,13H,9,11-12H2,1-2H3
InChIKeyIESSQQHBACSHLD-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.36
Rot. Bonds4

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

1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3-methyl-3,4-dihydro-2H-quinoline (PubChem CID 110663007) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3-methyl-3,4-dihydro-2H-quinoline
PubChem CID110663007
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3-methyl-3,4-dihydro-2H-quinoline
SMILESCOc1ccc2c(c1)N(S(=O)(=O)Cc1ccc(F)cc1)CC(C)C2
InChIInChI=1S/C18H20FNO3S/c1-13-9-15-5-8-17(23-2)10-18(15)20(11-13)24(21,22)12-14-3-6-16(19)7-4-14/h3-8,10,13H,9,11-12H2,1-2H3
InChIKeyIESSQQHBACSHLD-UHFFFAOYSA-N
XLogP3.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.36
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-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3-methyl-3,4-dihydro-2H-quinoline (CID 110663007) is 1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3-methyl-3,4-dihydro-2H-quinoline is COc1ccc2c(c1)N(S(=O)(=O)Cc1ccc(F)cc1)CC(C)C2.
What is the InChIKey of 1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is IESSQQHBACSHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-13-9-15-5-8-17(23-2)10-18(15)20(11-13)24(21,22)12-14-3-6-16(19)7-4-14/h3-8,10,13H,9,11-12H2,1-2H3.
What are the key properties of 1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3-methyl-3,4-dihydro-2H-quinoline?
1-[(4-fluorophenyl)methylsulfonyl]-7-methoxy-3-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 349.43 g/mol, XLogP of 3.36, 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-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 110663007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).