3,4-dimethyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C15H20F3NO3S — CID 90554887

IUPAC3,4-dimethyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(F)(F)F)C2CCOCC2)cc1C
InChIInChI=1S/C15H20F3NO3S/c1-11-3-4-14(9-12(11)2)23(20,21)19(10-15(16,17)18)13-5-7-22-8-6-13/h3-4,9,13H,5-8,10H2,1-2H3
InChIKeyHMZSZQHTJCRQLV-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.04
Rot. Bonds4

About 3,4-dimethyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3,4-dimethyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 90554887) has the molecular formula C15H20F3NO3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 3,4-dimethyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID90554887
Molecular FormulaC15H20F3NO3S
Molecular Weight351.39 g/mol
Exact Mass351.11
IUPAC Name3,4-dimethyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(F)(F)F)C2CCOCC2)cc1C
InChIInChI=1S/C15H20F3NO3S/c1-11-3-4-14(9-12(11)2)23(20,21)19(10-15(16,17)18)13-5-7-22-8-6-13/h3-4,9,13H,5-8,10H2,1-2H3
InChIKeyHMZSZQHTJCRQLV-UHFFFAOYSA-N
XLogP3.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(oxan-4-yl)-4-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90554922
2-methoxy-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90554910
N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
CID 90554881
N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
CID 90554867
4-bromo-N-cyclopropyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 54983714
N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)cyclopropanesulfonamide
CID 90554912
3-acetyl-N-cyclopropyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61384835
4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 60822991
N-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 90607179
3-chloro-N-cyclopropyl-4-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 86986018
3-amino-N-cyclopropyl-4-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61138357
6-chloro-N-cyclopropyl-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
CID 54983763

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 90554887) is 3,4-dimethyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(F)(F)F)C2CCOCC2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is HMZSZQHTJCRQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3S/c1-11-3-4-14(9-12(11)2)23(20,21)19(10-15(16,17)18)13-5-7-22-8-6-13/h3-4,9,13H,5-8,10H2,1-2H3.
What are the key properties of 3,4-dimethyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3,4-dimethyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 351.39 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 90554887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).