4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride

C13H16ClF2N3O2S — CID 119968672

IUPAC4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.N#Cc1cc(F)c(S(=O)(=O)NCC2CCCNC2)c(F)c1
InChIInChI=1S/C13H15F2N3O2S.ClH/c14-11-4-10(6-16)5-12(15)13(11)21(19,20)18-8-9-2-1-3-17-7-9;/h4-5,9,17-18H,1-3,7-8H2;1H
InChIKeyHZZCKOZXZXDOLK-UHFFFAOYSA-N
MW351.81 g/mol
LogP1.54
Rot. Bonds4

About 4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride

4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 119968672) has the molecular formula C13H16ClF2N3O2S and a molecular weight of 351.81 g/mol. Its IUPAC name is 4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID119968672
Molecular FormulaC13H16ClF2N3O2S
Molecular Weight351.81 g/mol
Exact Mass351.06
IUPAC Name4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.N#Cc1cc(F)c(S(=O)(=O)NCC2CCCNC2)c(F)c1
InChIInChI=1S/C13H15F2N3O2S.ClH/c14-11-4-10(6-16)5-12(15)13(11)21(19,20)18-8-9-2-1-3-17-7-9;/h4-5,9,17-18H,1-3,7-8H2;1H
InChIKeyHZZCKOZXZXDOLK-UHFFFAOYSA-N
XLogP1.54
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120893998
4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968667
4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968407
2-bromo-6-chloro-4-fluoro-N-[[(3R)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124696739
3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720970
4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707871
3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968274
2-cyano-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 91647295
4-fluoro-N-[[(3S)-piperidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 124698032
4-methylsulfonyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968466
5-bromo-N-[[(3R)-piperidin-3-yl]methyl]thiophene-2-sulfonamide;hydrochloride
CID 166174114
N-[[(3S)-piperidin-3-yl]methyl]pyrimidine-2-sulfonamide
CID 97166084

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride (CID 119968672) is 4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride is Cl.N#Cc1cc(F)c(S(=O)(=O)NCC2CCCNC2)c(F)c1.
What is the InChIKey of 4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is HZZCKOZXZXDOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O2S.ClH/c14-11-4-10(6-16)5-12(15)13(11)21(19,20)18-8-9-2-1-3-17-7-9;/h4-5,9,17-18H,1-3,7-8H2;1H.
What are the key properties of 4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 351.81 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119968672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).