N-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trifluorobenzenesulfonamide

C14H19F3N2O2S — CID 120714107

IUPACN-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trifluorobenzenesulfonamide
SMILESCC1(C)CCCNC1CNS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H19F3N2O2S/c1-14(2)6-3-7-18-11(14)8-19-22(20,21)10-5-4-9(15)12(16)13(10)17/h4-5,11,18-19H,3,6-8H2,1-2H3
InChIKeyHYBQJTRMTOUTJA-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.16
Rot. Bonds4

About N-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trifluorobenzenesulfonamide

N-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trifluorobenzenesulfonamide (PubChem CID 120714107) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is N-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trifluorobenzenesulfonamide
PubChem CID120714107
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC NameN-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trifluorobenzenesulfonamide
SMILESCC1(C)CCCNC1CNS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H19F3N2O2S/c1-14(2)6-3-7-18-11(14)8-19-22(20,21)10-5-4-9(15)12(16)13(10)17/h4-5,11,18-19H,3,6-8H2,1-2H3
InChIKeyHYBQJTRMTOUTJA-UHFFFAOYSA-N
XLogP2.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trifluorobenzenesulfonamide?
The IUPAC name of N-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trifluorobenzenesulfonamide (CID 120714107) is N-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trifluorobenzenesulfonamide.
What is the SMILES notation for N-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trifluorobenzenesulfonamide?
The canonical SMILES for N-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trifluorobenzenesulfonamide is CC1(C)CCCNC1CNS(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trifluorobenzenesulfonamide?
The InChIKey is HYBQJTRMTOUTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-14(2)6-3-7-18-11(14)8-19-22(20,21)10-5-4-9(15)12(16)13(10)17/h4-5,11,18-19H,3,6-8H2,1-2H3.
What are the key properties of N-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trifluorobenzenesulfonamide?
N-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trifluorobenzenesulfonamide has a molecular weight of 336.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trifluorobenzenesulfonamide is sourced from PubChem (CID 120714107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).