N-(2-amino-2-ethylbutyl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide

C13H19F3N2O3S — CID 120875444

IUPACN-(2-amino-2-ethylbutyl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide
SMILESCCC(N)(CC)CNS(=O)(=O)c1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C13H19F3N2O3S/c1-3-13(17,4-2)8-18-22(19,20)9-5-6-11(10(14)7-9)21-12(15)16/h5-7,12,18H,3-4,8,17H2,1-2H3
InChIKeyURZUEWIVIKAAEV-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.22
Rot. Bonds8

About N-(2-amino-2-ethylbutyl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide

N-(2-amino-2-ethylbutyl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide (PubChem CID 120875444) has the molecular formula C13H19F3N2O3S and a molecular weight of 340.37 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide
PubChem CID120875444
Molecular FormulaC13H19F3N2O3S
Molecular Weight340.37 g/mol
Exact Mass340.11
IUPAC NameN-(2-amino-2-ethylbutyl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide
SMILESCCC(N)(CC)CNS(=O)(=O)c1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C13H19F3N2O3S/c1-3-13(17,4-2)8-18-22(19,20)9-5-6-11(10(14)7-9)21-12(15)16/h5-7,12,18H,3-4,8,17H2,1-2H3
InChIKeyURZUEWIVIKAAEV-UHFFFAOYSA-N
XLogP2.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-ethylbutyl)-3-fluoro-4-methylbenzenesulfonamide;hydrochloride
CID 119989684
4-(difluoromethoxy)-3-fluoro-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120877054
N-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
CID 119989920
3-chloro-4-(difluoromethoxy)-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65113256
methyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]-2-methoxybenzoate
CID 119989908
(2R)-2-[[4-(difluoromethoxy)-3-fluorophenyl]sulfonylamino]-3-methylbutanoic acid
CID 120606796
3-fluoro-4-methoxy-N-(2-methoxy-2-phenylbutyl)benzenesulfonamide
CID 71810764
4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120874605
2-[[4-(difluoromethoxy)-3-fluorophenyl]sulfonylamino]hexanoic acid
CID 120606777
4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide
CID 124741535
4-(difluoromethoxy)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-fluorobenzenesulfonamide
CID 120876491
N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide
CID 106251271

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide?
The IUPAC name of N-(2-amino-2-ethylbutyl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide (CID 120875444) is N-(2-amino-2-ethylbutyl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide is CCC(N)(CC)CNS(=O)(=O)c1ccc(OC(F)F)c(F)c1.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide?
The InChIKey is URZUEWIVIKAAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3S/c1-3-13(17,4-2)8-18-22(19,20)9-5-6-11(10(14)7-9)21-12(15)16/h5-7,12,18H,3-4,8,17H2,1-2H3.
What are the key properties of N-(2-amino-2-ethylbutyl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide?
N-(2-amino-2-ethylbutyl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide has a molecular weight of 340.37 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 120875444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).