N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide

C13H16F3NO3S — CID 91914801

IUPACN-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCOCC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO3S/c14-13(15,16)11-3-1-2-4-12(11)21(18,19)17-9-10-5-7-20-8-6-10/h1-4,10,17H,5-9H2
InChIKeyMDSSOCZRHCKOBM-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.41
Rot. Bonds4

About N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide

N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 91914801) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID91914801
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC NameN-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCOCC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO3S/c14-13(15,16)11-3-1-2-4-12(11)21(18,19)17-9-10-5-7-20-8-6-10/h1-4,10,17H,5-9H2
InChIKeyMDSSOCZRHCKOBM-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide (CID 91914801) is N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC1CCOCC1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MDSSOCZRHCKOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c14-13(15,16)11-3-1-2-4-12(11)21(18,19)17-9-10-5-7-20-8-6-10/h1-4,10,17H,5-9H2.
What are the key properties of N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 323.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 91914801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).