N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride

C13H19Cl2F3N2O2S — CID 119981197

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCCC(CC)(CN)NS(=O)(=O)c1c(Cl)cccc1C(F)(F)F.Cl
InChIInChI=1S/C13H18ClF3N2O2S.ClH/c1-3-12(4-2,8-18)19-22(20,21)11-9(13(15,16)17)6-5-7-10(11)14;/h5-7,19H,3-4,8,18H2,1-2H3;1H
InChIKeyOVRPRERJFIHFGH-UHFFFAOYSA-N
MW395.27 g/mol
LogP3.58
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 119981197) has the molecular formula C13H19Cl2F3N2O2S and a molecular weight of 395.27 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID119981197
Molecular FormulaC13H19Cl2F3N2O2S
Molecular Weight395.27 g/mol
Exact Mass394.05
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCCC(CC)(CN)NS(=O)(=O)c1c(Cl)cccc1C(F)(F)F.Cl
InChIInChI=1S/C13H18ClF3N2O2S.ClH/c1-3-12(4-2,8-18)19-22(20,21)11-9(13(15,16)17)6-5-7-10(11)14;/h5-7,19H,3-4,8,18H2,1-2H3;1H
InChIKeyOVRPRERJFIHFGH-UHFFFAOYSA-N
XLogP3.58
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-2-chloro-6-(trifluoromethyl)benzenesulfonamide
CID 119975438
N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride
CID 119981303
N-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide
CID 63887407
N-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide
CID 166232007
N-[3-(aminomethyl)pentan-3-yl]-3-fluorobenzenesulfonamide;hydrochloride
CID 119981274
N-[3-(aminomethyl)pentan-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 120710335
N-[3-(aminomethyl)pentan-3-yl]benzenesulfonamide;hydrochloride
CID 119981214
N-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide
CID 63886812
N-[3-(aminomethyl)pentan-3-yl]-4-chloro-2-fluorobenzenesulfonamide;hydrochloride
CID 119981346
N-[3-(aminomethyl)pentan-3-yl]-4-chloro-2-fluorobenzenesulfonamide
CID 63888195
N-(2-amino-2-cyclopropylethyl)-2-chloro-6-(trifluoromethyl)benzenesulfonamide
CID 120582330
N-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride
CID 119981457

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 119981197) is N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride is CCC(CC)(CN)NS(=O)(=O)c1c(Cl)cccc1C(F)(F)F.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is OVRPRERJFIHFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N2O2S.ClH/c1-3-12(4-2,8-18)19-22(20,21)11-9(13(15,16)17)6-5-7-10(11)14;/h5-7,19H,3-4,8,18H2,1-2H3;1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 395.27 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119981197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).