2-(4-fluoro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C16H16FNO2S — CID 3154502

IUPAC2-(4-fluoro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F
InChIInChI=1S/C16H16FNO2S/c1-12-10-15(6-7-16(12)17)21(19,20)18-9-8-13-4-2-3-5-14(13)11-18/h2-7,10H,8-9,11H2,1H3
InChIKeyKTEJUHILHOAZSE-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.88
Rot. Bonds2

About 2-(4-fluoro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

2-(4-fluoro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 3154502) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID3154502
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name2-(4-fluoro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F
InChIInChI=1S/C16H16FNO2S/c1-12-10-15(6-7-16(12)17)21(19,20)18-9-8-13-4-2-3-5-14(13)11-18/h2-7,10H,8-9,11H2,1H3
InChIKeyKTEJUHILHOAZSE-UHFFFAOYSA-N
XLogP2.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 3154502) is 2-(4-fluoro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is KTEJUHILHOAZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-12-10-15(6-7-16(12)17)21(19,20)18-9-8-13-4-2-3-5-14(13)11-18/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 2-(4-fluoro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(4-fluoro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 305.37 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3154502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).