2,3,4-trifluoro-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide

C13H17F3N2O2S — CID 106630762

IUPAC2,3,4-trifluoro-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCNC1)S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H17F3N2O2S/c1-18(8-9-3-2-6-17-7-9)21(19,20)11-5-4-10(14)12(15)13(11)16/h4-5,9,17H,2-3,6-8H2,1H3
InChIKeyHNOFLWZOOUROEX-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.72
Rot. Bonds4

About 2,3,4-trifluoro-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide

2,3,4-trifluoro-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide (PubChem CID 106630762) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
PubChem CID106630762
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name2,3,4-trifluoro-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCNC1)S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H17F3N2O2S/c1-18(8-9-3-2-6-17-7-9)21(19,20)11-5-4-10(14)12(15)13(11)16/h4-5,9,17H,2-3,6-8H2,1H3
InChIKeyHNOFLWZOOUROEX-UHFFFAOYSA-N
XLogP1.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
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 2,3,4-trifluoro-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,3,4-trifluoro-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide (CID 106630762) is 2,3,4-trifluoro-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,3,4-trifluoro-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,3,4-trifluoro-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide is CN(CC1CCCNC1)S(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide?
The InChIKey is HNOFLWZOOUROEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-18(8-9-3-2-6-17-7-9)21(19,20)11-5-4-10(14)12(15)13(11)16/h4-5,9,17H,2-3,6-8H2,1H3.
What are the key properties of 2,3,4-trifluoro-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide?
2,3,4-trifluoro-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide has a molecular weight of 322.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106630762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).