3-(fluoromethyl)-N-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

C16H16F2N2O2S — CID 11222591

IUPAC3-(fluoromethyl)-N-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)cc1)c1ccc2c(c1)CNC(CF)C2
InChIInChI=1S/C16H16F2N2O2S/c17-9-15-7-11-1-6-16(8-12(11)10-19-15)23(21,22)20-14-4-2-13(18)3-5-14/h1-6,8,15,19-20H,7,9-10H2
InChIKeyNGRSLGZVMQSKBE-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.61
Rot. Bonds4

About 3-(fluoromethyl)-N-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

3-(fluoromethyl)-N-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 11222591) has the molecular formula C16H16F2N2O2S and a molecular weight of 338.38 g/mol. Its IUPAC name is 3-(fluoromethyl)-N-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound Name3-(fluoromethyl)-N-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID11222591
Molecular FormulaC16H16F2N2O2S
Molecular Weight338.38 g/mol
Exact Mass338.09
IUPAC Name3-(fluoromethyl)-N-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)cc1)c1ccc2c(c1)CNC(CF)C2
InChIInChI=1S/C16H16F2N2O2S/c17-9-15-7-11-1-6-16(8-12(11)10-19-15)23(21,22)20-14-4-2-13(18)3-5-14/h1-6,8,15,19-20H,7,9-10H2
InChIKeyNGRSLGZVMQSKBE-UHFFFAOYSA-N
XLogP2.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-N-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of 3-(fluoromethyl)-N-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 11222591) is 3-(fluoromethyl)-N-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for 3-(fluoromethyl)-N-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for 3-(fluoromethyl)-N-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is O=S(=O)(Nc1ccc(F)cc1)c1ccc2c(c1)CNC(CF)C2.
What is the InChIKey of 3-(fluoromethyl)-N-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is NGRSLGZVMQSKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O2S/c17-9-15-7-11-1-6-16(8-12(11)10-19-15)23(21,22)20-14-4-2-13(18)3-5-14/h1-6,8,15,19-20H,7,9-10H2.
What are the key properties of 3-(fluoromethyl)-N-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
3-(fluoromethyl)-N-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 338.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-N-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 11222591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).