N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride

C14H22ClFN2O2S — CID 11450546

IUPACN-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
SMILESCCCCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2.Cl
InChIInChI=1S/C14H21FN2O2S.ClH/c1-2-3-6-17-20(18,19)14-5-4-11-7-13(9-15)16-10-12(11)8-14;/h4-5,8,13,16-17H,2-3,6-7,9-10H2,1H3;1H
InChIKeyULXFRGZDFFBORB-UHFFFAOYSA-N
MW336.86 g/mol
LogP2.17
Rot. Bonds6

About N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride

N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride (PubChem CID 11450546) has the molecular formula C14H22ClFN2O2S and a molecular weight of 336.86 g/mol. Its IUPAC name is N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
PubChem CID11450546
Molecular FormulaC14H22ClFN2O2S
Molecular Weight336.86 g/mol
Exact Mass336.11
IUPAC NameN-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
SMILESCCCCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2.Cl
InChIInChI=1S/C14H21FN2O2S.ClH/c1-2-3-6-17-20(18,19)14-5-4-11-7-13(9-15)16-10-12(11)8-14;/h4-5,8,13,16-17H,2-3,6-7,9-10H2,1H3;1H
InChIKeyULXFRGZDFFBORB-UHFFFAOYSA-N
XLogP2.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11312887
(3R)-3-(fluoromethyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 100950997
3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11566312
3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10399576
N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11208994
3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 11501581
(3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10784360
N-hexyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422191
3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11566070
3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11360541
N-propyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421701
7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 151735343

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride?
The IUPAC name of N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride (CID 11450546) is N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride.
What is the SMILES notation for N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride?
The canonical SMILES for N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride is CCCCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2.Cl.
What is the InChIKey of N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride?
The InChIKey is ULXFRGZDFFBORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S.ClH/c1-2-3-6-17-20(18,19)14-5-4-11-7-13(9-15)16-10-12(11)8-14;/h4-5,8,13,16-17H,2-3,6-7,9-10H2,1H3;1H.
What are the key properties of N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride?
N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride has a molecular weight of 336.86 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride is sourced from PubChem (CID 11450546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).