N-(3-amino-2,2-dimethylpropyl)-2-fluoro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride

C13H19ClF4N2O2S — CID 119991818

IUPACN-(3-amino-2,2-dimethylpropyl)-2-fluoro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCN(CC(C)(C)CN)S(=O)(=O)c1cc(C(F)(F)F)ccc1F.Cl
InChIInChI=1S/C13H18F4N2O2S.ClH/c1-12(2,7-18)8-19(3)22(20,21)11-6-9(13(15,16)17)4-5-10(11)14;/h4-6H,7-8,18H2,1-3H3;1H
InChIKeyQRTNSPULBGMGDE-UHFFFAOYSA-N
MW378.82 g/mol
LogP2.87
Rot. Bonds5

About N-(3-amino-2,2-dimethylpropyl)-2-fluoro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-2-fluoro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 119991818) has the molecular formula C13H19ClF4N2O2S and a molecular weight of 378.82 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-2-fluoro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-2-fluoro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID119991818
Molecular FormulaC13H19ClF4N2O2S
Molecular Weight378.82 g/mol
Exact Mass378.08
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-2-fluoro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCN(CC(C)(C)CN)S(=O)(=O)c1cc(C(F)(F)F)ccc1F.Cl
InChIInChI=1S/C13H18F4N2O2S.ClH/c1-12(2,7-18)8-19(3)22(20,21)11-6-9(13(15,16)17)4-5-10(11)14;/h4-6H,7-8,18H2,1-3H3;1H
InChIKeyQRTNSPULBGMGDE-UHFFFAOYSA-N
XLogP2.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-3-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120712192
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 119991751
N-(3-amino-2,2-dimethylpropyl)-2-bromo-4-chloro-N-methylbenzenesulfonamide;hydrochloride
CID 120712190
N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methylbenzenesulfonamide;hydrochloride
CID 119991423
N-(3-amino-2,2-dimethylpropyl)-4-fluoro-N,2-dimethylbenzenesulfonamide
CID 79652711
N-(3-amino-2,2-dimethylpropyl)-N,4-dimethyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119991472
N-(3-amino-2,2-dimethylpropyl)-3,5-difluoro-N-methylbenzenesulfonamide
CID 79653372
N-(3-amino-2,2-dimethylpropyl)-4-fluoro-N,3,5-trimethylbenzenesulfonamide;hydrochloride
CID 119991563
N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride
CID 120875512
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethylbenzenesulfonamide;hydrochloride
CID 119991411
2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene
CID 157365281
N-(3-aminopropyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide
CID 115319032

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-2-fluoro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-2-fluoro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 119991818) is N-(3-amino-2,2-dimethylpropyl)-2-fluoro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-2-fluoro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-2-fluoro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride is CN(CC(C)(C)CN)S(=O)(=O)c1cc(C(F)(F)F)ccc1F.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-2-fluoro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is QRTNSPULBGMGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4N2O2S.ClH/c1-12(2,7-18)8-19(3)22(20,21)11-6-9(13(15,16)17)4-5-10(11)14;/h4-6H,7-8,18H2,1-3H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-2-fluoro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-2-fluoro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 378.82 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-2-fluoro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119991818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).