3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride

C14H21ClF2N2O3S — CID 11501581

IUPAC3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
SMILESCOCCCNS(=O)(=O)c1ccc2c(c1)CNC(C(F)F)C2.Cl
InChIInChI=1S/C14H20F2N2O3S.ClH/c1-21-6-2-5-18-22(19,20)12-4-3-10-8-13(14(15)16)17-9-11(10)7-12;/h3-4,7,13-14,17-18H,2,5-6,8-9H2,1H3;1H
InChIKeyYDKSFYIJMGFQNV-UHFFFAOYSA-N
MW370.85 g/mol
LogP1.70
Rot. Bonds7

About 3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride

3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride (PubChem CID 11501581) has the molecular formula C14H21ClF2N2O3S and a molecular weight of 370.85 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride.

Molecular Properties

Compound Name3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
PubChem CID11501581
Molecular FormulaC14H21ClF2N2O3S
Molecular Weight370.85 g/mol
Exact Mass370.09
IUPAC Name3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
SMILESCOCCCNS(=O)(=O)c1ccc2c(c1)CNC(C(F)F)C2.Cl
InChIInChI=1S/C14H20F2N2O3S.ClH/c1-21-6-2-5-18-22(19,20)12-4-3-10-8-13(14(15)16)17-9-11(10)7-12;/h3-4,7,13-14,17-18H,2,5-6,8-9H2,1H3;1H
InChIKeyYDKSFYIJMGFQNV-UHFFFAOYSA-N
XLogP1.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.85
LogP ≤ 51.70
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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Related Compounds

3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11566312
3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11566070
N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 11450546
N-(3-methoxypropyl)-3,4-dimethylbenzenesulfonamide
CID 2095776
(3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11312887
methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 11314566
3-amino-4-ethyl-N-(3-methoxypropyl)benzenesulfonamide
CID 43258870
3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 113288285
(3R)-3-(fluoromethyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 100950997
3-fluoro-N-(3-methoxypropyl)-4-propan-2-yloxybenzenesulfonamide
CID 110758209
4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 4619228
7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 151735343

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride?
The IUPAC name of 3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride (CID 11501581) is 3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride.
What is the SMILES notation for 3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride?
The canonical SMILES for 3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride is COCCCNS(=O)(=O)c1ccc2c(c1)CNC(C(F)F)C2.Cl.
What is the InChIKey of 3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride?
The InChIKey is YDKSFYIJMGFQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O3S.ClH/c1-21-6-2-5-18-22(19,20)12-4-3-10-8-13(14(15)16)17-9-11(10)7-12;/h3-4,7,13-14,17-18H,2,5-6,8-9H2,1H3;1H.
What are the key properties of 3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride?
3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride has a molecular weight of 370.85 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride is sourced from PubChem (CID 11501581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).