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

C16H16ClFN2O2S — CID 11439655

IUPACN-(3-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESO=S(=O)(Nc1cccc(Cl)c1)c1ccc2c(c1)CNC(CF)C2
InChIInChI=1S/C16H16ClFN2O2S/c17-13-2-1-3-14(8-13)20-23(21,22)16-5-4-11-6-15(9-18)19-10-12(11)7-16/h1-5,7-8,15,19-20H,6,9-10H2
InChIKeyWBZQOSVIMPTQKE-UHFFFAOYSA-N
MW354.83 g/mol
LogP3.12
Rot. Bonds4

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

N-(3-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 11439655) has the molecular formula C16H16ClFN2O2S and a molecular weight of 354.83 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID11439655
Molecular FormulaC16H16ClFN2O2S
Molecular Weight354.83 g/mol
Exact Mass354.06
IUPAC NameN-(3-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESO=S(=O)(Nc1cccc(Cl)c1)c1ccc2c(c1)CNC(CF)C2
InChIInChI=1S/C16H16ClFN2O2S/c17-13-2-1-3-14(8-13)20-23(21,22)16-5-4-11-6-15(9-18)19-10-12(11)7-16/h1-5,7-8,15,19-20H,6,9-10H2
InChIKeyWBZQOSVIMPTQKE-UHFFFAOYSA-N
XLogP3.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of N-(3-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 11439655) is N-(3-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is O=S(=O)(Nc1cccc(Cl)c1)c1ccc2c(c1)CNC(CF)C2.
What is the InChIKey of N-(3-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is WBZQOSVIMPTQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2S/c17-13-2-1-3-14(8-13)20-23(21,22)16-5-4-11-6-15(9-18)19-10-12(11)7-16/h1-5,7-8,15,19-20H,6,9-10H2.
What are the key properties of N-(3-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
N-(3-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 354.83 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 11439655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).