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

C14H18F3NO3S — CID 91905233

IUPACN-methyl-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO3S/c1-18(10-11-6-8-21-9-7-11)22(19,20)13-4-2-12(3-5-13)14(15,16)17/h2-5,11H,6-10H2,1H3
InChIKeyXUKMWULVUCQDOS-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.75
Rot. Bonds4

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

N-methyl-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 91905233) has the molecular formula C14H18F3NO3S and a molecular weight of 337.36 g/mol. Its IUPAC name is N-methyl-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
PubChem CID91905233
Molecular FormulaC14H18F3NO3S
Molecular Weight337.36 g/mol
Exact Mass337.10
IUPAC NameN-methyl-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO3S/c1-18(10-11-6-8-21-9-7-11)22(19,20)13-4-2-12(3-5-13)14(15,16)17/h2-5,11H,6-10H2,1H3
InChIKeyXUKMWULVUCQDOS-UHFFFAOYSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide (CID 91905233) is N-methyl-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide is CN(CC1CCOCC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-methyl-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XUKMWULVUCQDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3S/c1-18(10-11-6-8-21-9-7-11)22(19,20)13-4-2-12(3-5-13)14(15,16)17/h2-5,11H,6-10H2,1H3.
What are the key properties of N-methyl-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide?
N-methyl-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 337.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 91905233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).