3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride

C13H20ClFN2O4S2 — CID 120722763

IUPAC3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride
SMILESCC1CCNCC1NS(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1.Cl
InChIInChI=1S/C13H19FN2O4S2.ClH/c1-9-5-6-15-8-12(9)16-22(19,20)10-3-4-13(11(14)7-10)21(2,17)18;/h3-4,7,9,12,15-16H,5-6,8H2,1-2H3;1H
InChIKeyUWDSQXRABSJKLP-UHFFFAOYSA-N
MW386.90 g/mol
LogP0.93
Rot. Bonds4

About 3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride

3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride (PubChem CID 120722763) has the molecular formula C13H20ClFN2O4S2 and a molecular weight of 386.90 g/mol. Its IUPAC name is 3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride
PubChem CID120722763
Molecular FormulaC13H20ClFN2O4S2
Molecular Weight386.90 g/mol
Exact Mass386.05
IUPAC Name3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride
SMILESCC1CCNCC1NS(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1.Cl
InChIInChI=1S/C13H19FN2O4S2.ClH/c1-9-5-6-15-8-12(9)16-22(19,20)10-3-4-13(11(14)7-10)21(2,17)18;/h3-4,7,9,12,15-16H,5-6,8H2,1-2H3;1H
InChIKeyUWDSQXRABSJKLP-UHFFFAOYSA-N
XLogP0.93
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide
CID 119960411
3-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120722663
3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 120722842
3,4-dichloro-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 120722990
2,3-difluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120722734
N-(4-methylpiperidin-3-yl)-4-phenylbenzenesulfonamide;hydrochloride
CID 120722805
3-methyl-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 55202262
N-[2-bromo-4-[(4-methylpiperidin-3-yl)sulfamoyl]phenyl]acetamide;hydrochloride
CID 120723237
N-[2-bromo-4-[(4-methylpiperidin-3-yl)sulfamoyl]phenyl]acetamide
CID 120723238
N-(4-methylpiperidin-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride
CID 120722518
N-(4-aminocyclohexyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 119970503
methyl 4-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 120723104

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride (CID 120722763) is 3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride is CC1CCNCC1NS(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1.Cl.
What is the InChIKey of 3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride?
The InChIKey is UWDSQXRABSJKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S2.ClH/c1-9-5-6-15-8-12(9)16-22(19,20)10-3-4-13(11(14)7-10)21(2,17)18;/h3-4,7,9,12,15-16H,5-6,8H2,1-2H3;1H.
What are the key properties of 3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride?
3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride has a molecular weight of 386.90 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120722763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).