N-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride

C13H23ClFN3O4S2 — CID 119989920

IUPACN-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
SMILESCCC(N)(CC)CNS(=O)(=O)c1ccc(NS(C)(=O)=O)c(F)c1.Cl
InChIInChI=1S/C13H22FN3O4S2.ClH/c1-4-13(15,5-2)9-16-23(20,21)10-6-7-12(11(14)8-10)17-22(3,18)19;/h6-8,16-17H,4-5,9,15H2,1-3H3;1H
InChIKeyAQMLZHNUTHREFY-UHFFFAOYSA-N
MW403.93 g/mol
LogP1.41
Rot. Bonds8

About N-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride

N-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride (PubChem CID 119989920) has the molecular formula C13H23ClFN3O4S2 and a molecular weight of 403.93 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
PubChem CID119989920
Molecular FormulaC13H23ClFN3O4S2
Molecular Weight403.93 g/mol
Exact Mass403.08
IUPAC NameN-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
SMILESCCC(N)(CC)CNS(=O)(=O)c1ccc(NS(C)(=O)=O)c(F)c1.Cl
InChIInChI=1S/C13H22FN3O4S2.ClH/c1-4-13(15,5-2)9-16-23(20,21)10-6-7-12(11(14)8-10)17-22(3,18)19;/h6-8,16-17H,4-5,9,15H2,1-3H3;1H
InChIKeyAQMLZHNUTHREFY-UHFFFAOYSA-N
XLogP1.41
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-ethylbutyl)-3-fluoro-4-methylbenzenesulfonamide;hydrochloride
CID 119989684
N-[(2R)-2-(ethylamino)propyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
CID 120664861
N-[2-(2,4-difluorophenyl)ethyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide
CID 166229475
N-(2-amino-2-ethylbutyl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide
CID 120875444
N-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride
CID 120583201
N-(2-amino-2-ethylbutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119990091
N-(2-amino-2-ethylbutyl)-3-bromobenzenesulfonamide;hydrochloride
CID 119990005
N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide
CID 119983247
N-(2-amino-2-ethylbutyl)-4-(methylsulfonylmethyl)benzenesulfonamide
CID 119990095
N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide
CID 106251271
3-fluoro-4-(methanesulfonamido)-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977160
N-(2-amino-2-ethylbutyl)-3-ethylbenzenesulfonamide
CID 119990108

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride?
The IUPAC name of N-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride (CID 119989920) is N-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride is CCC(N)(CC)CNS(=O)(=O)c1ccc(NS(C)(=O)=O)c(F)c1.Cl.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride?
The InChIKey is AQMLZHNUTHREFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O4S2.ClH/c1-4-13(15,5-2)9-16-23(20,21)10-6-7-12(11(14)8-10)17-22(3,18)19;/h6-8,16-17H,4-5,9,15H2,1-3H3;1H.
What are the key properties of N-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride?
N-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride has a molecular weight of 403.93 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119989920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).