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

C14H21FN2O3S — CID 10425899

IUPACN-(2-ethoxyethyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCCOCCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIInChI=1S/C14H21FN2O3S/c1-2-20-6-5-17-21(18,19)14-4-3-11-7-13(9-15)16-10-12(11)8-14/h3-4,8,13,16-17H,2,5-7,9-10H2,1H3
InChIKeyMYKBAIMYROWABI-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.99
Rot. Bonds7

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

N-(2-ethoxyethyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 10425899) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID10425899
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC NameN-(2-ethoxyethyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCCOCCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIInChI=1S/C14H21FN2O3S/c1-2-20-6-5-17-21(18,19)14-4-3-11-7-13(9-15)16-10-12(11)8-14/h3-4,8,13,16-17H,2,5-7,9-10H2,1H3
InChIKeyMYKBAIMYROWABI-UHFFFAOYSA-N
XLogP0.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of N-(2-ethoxyethyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 10425899) is N-(2-ethoxyethyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for N-(2-ethoxyethyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for N-(2-ethoxyethyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is CCOCCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2.
What is the InChIKey of N-(2-ethoxyethyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is MYKBAIMYROWABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-2-20-6-5-17-21(18,19)14-4-3-11-7-13(9-15)16-10-12(11)8-14/h3-4,8,13,16-17H,2,5-7,9-10H2,1H3.
What are the key properties of N-(2-ethoxyethyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
N-(2-ethoxyethyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 316.40 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 10425899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).