3-(benzenesulfonylmethyl)-6-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline

C22H20FNO2S — CID 58241448

IUPAC3-(benzenesulfonylmethyl)-6-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline
SMILESO=S(=O)(CC1CNc2ccc(-c3ccc(F)cc3)cc2C1)c1ccccc1
InChIInChI=1S/C22H20FNO2S/c23-20-9-6-17(7-10-20)18-8-11-22-19(13-18)12-16(14-24-22)15-27(25,26)21-4-2-1-3-5-21/h1-11,13,16,24H,12,14-15H2
InChIKeyPYSAFMGGXPYBNW-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.55
Rot. Bonds4

About 3-(benzenesulfonylmethyl)-6-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline

3-(benzenesulfonylmethyl)-6-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline (PubChem CID 58241448) has the molecular formula C22H20FNO2S and a molecular weight of 381.47 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-6-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-6-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline
PubChem CID58241448
Molecular FormulaC22H20FNO2S
Molecular Weight381.47 g/mol
Exact Mass381.12
IUPAC Name3-(benzenesulfonylmethyl)-6-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline
SMILESO=S(=O)(CC1CNc2ccc(-c3ccc(F)cc3)cc2C1)c1ccccc1
InChIInChI=1S/C22H20FNO2S/c23-20-9-6-17(7-10-20)18-8-11-22-19(13-18)12-16(14-24-22)15-27(25,26)21-4-2-1-3-5-21/h1-11,13,16,24H,12,14-15H2
InChIKeyPYSAFMGGXPYBNW-UHFFFAOYSA-N
XLogP4.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-6-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 3-(benzenesulfonylmethyl)-6-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline (CID 58241448) is 3-(benzenesulfonylmethyl)-6-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-6-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 3-(benzenesulfonylmethyl)-6-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline is O=S(=O)(CC1CNc2ccc(-c3ccc(F)cc3)cc2C1)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-6-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is PYSAFMGGXPYBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO2S/c23-20-9-6-17(7-10-20)18-8-11-22-19(13-18)12-16(14-24-22)15-27(25,26)21-4-2-1-3-5-21/h1-11,13,16,24H,12,14-15H2.
What are the key properties of 3-(benzenesulfonylmethyl)-6-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline?
3-(benzenesulfonylmethyl)-6-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 381.47 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-6-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 58241448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).