N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride

C13H21Cl2FN2O2S — CID 120875512

IUPACN-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride
SMILESCN(CC(C)(C)CN)S(=O)(=O)Cc1ccc(F)c(Cl)c1.Cl
InChIInChI=1S/C13H20ClFN2O2S.ClH/c1-13(2,8-16)9-17(3)20(18,19)7-10-4-5-12(15)11(14)6-10;/h4-6H,7-9,16H2,1-3H3;1H
InChIKeyYRFYLCDJSANGOR-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.65
Rot. Bonds6

About N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride (PubChem CID 120875512) has the molecular formula C13H21Cl2FN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride
PubChem CID120875512
Molecular FormulaC13H21Cl2FN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.07
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride
SMILESCN(CC(C)(C)CN)S(=O)(=O)Cc1ccc(F)c(Cl)c1.Cl
InChIInChI=1S/C13H20ClFN2O2S.ClH/c1-13(2,8-16)9-17(3)20(18,19)7-10-4-5-12(15)11(14)6-10;/h4-6H,7-9,16H2,1-3H3;1H
InChIKeyYRFYLCDJSANGOR-UHFFFAOYSA-N
XLogP2.65
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-1-(3-fluorophenyl)-N-methylmethanesulfonamide
CID 119991549
N'-[(3-chloro-4-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 81155297
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-phenylmethanesulfonamide
CID 79652332
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(3-methylphenyl)methanesulfonamide
CID 119991476
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 119991751
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide
CID 79648197
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)-2-fluoro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119991818
2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene
CID 2761444
1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]methanesulfonamide
CID 75389814
N-[(4-chlorophenyl)methyl]-1-(3,4-dichlorophenyl)-N-methylmethanesulfonamide
CID 56512990

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride (CID 120875512) is N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride is CN(CC(C)(C)CN)S(=O)(=O)Cc1ccc(F)c(Cl)c1.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride?
The InChIKey is YRFYLCDJSANGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O2S.ClH/c1-13(2,8-16)9-17(3)20(18,19)7-10-4-5-12(15)11(14)6-10;/h4-6H,7-9,16H2,1-3H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride has a molecular weight of 359.29 g/mol, XLogP of 2.65, 6 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)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride is sourced from PubChem (CID 120875512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).