N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-2-ium-6-yl]methyl]methanesulfonamide

C18H19F3N3O2S+ — CID 143463737

IUPACN-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-2-ium-6-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)[NH+]=C2N
InChIInChI=1S/C18H18F3N3O2S/c1-27(25,26)23-11-12-7-8-15-13(9-12)10-17(18(19,20)21,24-16(15)22)14-5-3-2-4-6-14/h2-9,23H,10-11H2,1H3,(H2,22,24)/p+1
InChIKeyFLBSURCLVSYHSW-UHFFFAOYSA-O
MW398.43 g/mol
LogP0.54
Rot. Bonds4

About N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-2-ium-6-yl]methyl]methanesulfonamide

N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-2-ium-6-yl]methyl]methanesulfonamide (PubChem CID 143463737) has the molecular formula C18H19F3N3O2S+ and a molecular weight of 398.43 g/mol. Its IUPAC name is N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-2-ium-6-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-2-ium-6-yl]methyl]methanesulfonamide
PubChem CID143463737
Molecular FormulaC18H19F3N3O2S+
Molecular Weight398.43 g/mol
Exact Mass398.11
IUPAC NameN-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-2-ium-6-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)[NH+]=C2N
InChIInChI=1S/C18H18F3N3O2S/c1-27(25,26)23-11-12-7-8-15-13(9-12)10-17(18(19,20)21,24-16(15)22)14-5-3-2-4-6-14/h2-9,23H,10-11H2,1H3,(H2,22,24)/p+1
InChIKeyFLBSURCLVSYHSW-UHFFFAOYSA-O
XLogP0.54
TPSA86.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-2-ium-6-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-tert-butyl-3,4-dihydroisoquinolin-2-ium-1-amine;trifluoromethanesulfonate
CID 139097101
N-tert-butyl-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate
CID 139097103
5-(3,4-dimethylphenyl)-3-[(4-fluorobenzyl)amino]-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione
CID 135809881
5-(3,4-Dimethylphenyl)-N-(2-fluorobenzyl)-4-methyl-3-isothiazolamine 1,1-dioxide
CID 135809907
N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 16730996
N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide
CID 16730997
6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine
CID 16731001
7-[(Trifluoromethylsulfonylamino)methyl]naphthalene-2-carboximidamide;dihydrochloride
CID 22443085
[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 57450052
N'-butan-2-yl-3-[4-[(4,4-difluorocyclohexyl)amino]sulfanyl-2-methylcyclohex-2-en-1-yl]-2,6-dimethylbenzenecarboximidamide
CID 134383351
N-[[4-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methyl]methanesulfonamide
CID 161346101
7-[(Trifluoromethylsulfonylamino)methyl]naphthalene-2-carboximidamide
CID 22443086

Frequently Asked Questions

What is the IUPAC name of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-2-ium-6-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-2-ium-6-yl]methyl]methanesulfonamide (CID 143463737) is N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-2-ium-6-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-2-ium-6-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-2-ium-6-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)[NH+]=C2N.
What is the InChIKey of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-2-ium-6-yl]methyl]methanesulfonamide?
The InChIKey is FLBSURCLVSYHSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18F3N3O2S/c1-27(25,26)23-11-12-7-8-15-13(9-12)10-17(18(19,20)21,24-16(15)22)14-5-3-2-4-6-14/h2-9,23H,10-11H2,1H3,(H2,22,24)/p+1.
What are the key properties of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-2-ium-6-yl]methyl]methanesulfonamide?
N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-2-ium-6-yl]methyl]methanesulfonamide has a molecular weight of 398.43 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-2-ium-6-yl]methyl]methanesulfonamide is sourced from PubChem (CID 143463737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).