N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride

C17H27ClFN3O3S — CID 119466785

IUPACN-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
SMILESCN(CCCC(=O)N1CCCCC1CN)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C17H26FN3O3S.ClH/c1-20(25(23,24)16-9-7-14(18)8-10-16)11-4-6-17(22)21-12-3-2-5-15(21)13-19;/h7-10,15H,2-6,11-13,19H2,1H3;1H
InChIKeyXBVLFURYEJAQEG-UHFFFAOYSA-N
MW407.94 g/mol
LogP1.99
Rot. Bonds7

About N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride

N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride (PubChem CID 119466785) has the molecular formula C17H27ClFN3O3S and a molecular weight of 407.94 g/mol. Its IUPAC name is N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
PubChem CID119466785
Molecular FormulaC17H27ClFN3O3S
Molecular Weight407.94 g/mol
Exact Mass407.14
IUPAC NameN-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
SMILESCN(CCCC(=O)N1CCCCC1CN)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C17H26FN3O3S.ClH/c1-20(25(23,24)16-9-7-14(18)8-10-16)11-4-6-17(22)21-12-3-2-5-15(21)13-19;/h7-10,15H,2-6,11-13,19H2,1H3;1H
InChIKeyXBVLFURYEJAQEG-UHFFFAOYSA-N
XLogP1.99
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
CID 119435042
N-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 119467147
N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 119373543
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
CID 119468463
N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 120820249
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 119469736
1-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 56544353
1-[2-(aminomethyl)piperidin-1-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 119467095
N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 49071480
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 119633314
N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-fluorobenzamide
CID 119631800
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride
CID 119631027

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride (CID 119466785) is N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride is CN(CCCC(=O)N1CCCCC1CN)S(=O)(=O)c1ccc(F)cc1.Cl.
What is the InChIKey of N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride?
The InChIKey is XBVLFURYEJAQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O3S.ClH/c1-20(25(23,24)16-9-7-14(18)8-10-16)11-4-6-17(22)21-12-3-2-5-15(21)13-19;/h7-10,15H,2-6,11-13,19H2,1H3;1H.
What are the key properties of N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride?
N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride has a molecular weight of 407.94 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119466785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).