4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide

C13H17F3N2O3S — CID 124741535

IUPAC4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@@H]1CCCCN1)c1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C13H17F3N2O3S/c14-11-7-10(4-5-12(11)21-13(15)16)22(19,20)18-8-9-3-1-2-6-17-9/h4-5,7,9,13,17-18H,1-3,6,8H2/t9-/m0/s1
InChIKeyWPTUXIUOSGFNBI-VIFPVBQESA-N
MW338.35 g/mol
LogP1.85
Rot. Bonds6

About 4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide

4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide (PubChem CID 124741535) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide
PubChem CID124741535
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@@H]1CCCCN1)c1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C13H17F3N2O3S/c14-11-7-10(4-5-12(11)21-13(15)16)22(19,20)18-8-9-3-1-2-6-17-9/h4-5,7,9,13,17-18H,1-3,6,8H2/t9-/m0/s1
InChIKeyWPTUXIUOSGFNBI-VIFPVBQESA-N
XLogP1.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-(oxolan-3-ylmethoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 120709028
3-fluoro-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120708923
3,4-dimethyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 43120052
4-(difluoromethoxy)-3-fluoro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 120874438
4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120874605
4-(difluoromethoxy)-3-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 120874646
2,5-difluoro-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 43344425
3-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974220
4-(difluoromethoxy)-3-fluoro-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120877054
N-(2-amino-2-ethylbutyl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide
CID 120875444
4-(difluoromethoxy)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-fluorobenzenesulfonamide
CID 120876491
N-[2-(aminomethyl)cyclopentyl]-4-(difluoromethoxy)-3-fluorobenzenesulfonamide;hydrochloride
CID 120875272

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide (CID 124741535) is 4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide is O=S(=O)(NC[C@@H]1CCCCN1)c1ccc(OC(F)F)c(F)c1.
What is the InChIKey of 4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide?
The InChIKey is WPTUXIUOSGFNBI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c14-11-7-10(4-5-12(11)21-13(15)16)22(19,20)18-8-9-3-1-2-6-17-9/h4-5,7,9,13,17-18H,1-3,6,8H2/t9-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide?
4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide has a molecular weight of 338.35 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 124741535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).