N-methyl-N-[(4-methyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide

C15H20F3NO3S — CID 71686945

IUPACN-methyl-N-[(4-methyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(CC1(C)CCOCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H20F3NO3S/c1-14(6-8-22-9-7-14)11-19(2)23(20,21)13-5-3-4-12(10-13)15(16,17)18/h3-5,10H,6-9,11H2,1-2H3
InChIKeyUBONWMYKSMTHAE-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.14
Rot. Bonds4

About N-methyl-N-[(4-methyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide

N-methyl-N-[(4-methyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 71686945) has the molecular formula C15H20F3NO3S and a molecular weight of 351.39 g/mol. Its IUPAC name is N-methyl-N-[(4-methyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(4-methyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID71686945
Molecular FormulaC15H20F3NO3S
Molecular Weight351.39 g/mol
Exact Mass351.11
IUPAC NameN-methyl-N-[(4-methyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(CC1(C)CCOCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H20F3NO3S/c1-14(6-8-22-9-7-14)11-19(2)23(20,21)13-5-3-4-12(10-13)15(16,17)18/h3-5,10H,6-9,11H2,1-2H3
InChIKeyUBONWMYKSMTHAE-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-Dimethyl-4-{[3-(trifluoromethyl)phenyl]sulfonyl}morpholine
CID 2818577
N-Methyl-N-[(oxan-4-YL)methyl]-4-(trifluoromethyl)benzene-1-sulfonamide
CID 91905233
N-Methyl-N-[(oxan-4-YL)methyl]-3-(trifluoromethyl)benzene-1-sulfonamide
CID 91905256
4-[3-(Trifluoromethyl)benzenesulfonyl]morpholine
CID 2140172
4-((2-Methoxyethoxy)methyl)-1-((4-(trifluoromethyl)phenyl)sulfonyl)piperidine
CID 49677834
4-Fluoro-N-methyl-N-[(oxan-4-YL)methyl]benzene-1-sulfonamide
CID 63713192
2-Fluoro-N-methyl-N-[(oxan-4-YL)methyl]benzene-1-sulfonamide
CID 63713361
N-Methyl-N-[(oxan-4-YL)methyl]benzenesulfonamide
CID 64417440
2,4-Difluoro-N-[(4-methyloxan-4-YL)methyl]benzene-1-sulfonamide
CID 71686922
4-Fluoro-3-methyl-N-[(4-methyloxan-4-YL)methyl]benzene-1-sulfonamide
CID 71686923
3,4-Difluoro-N-[(4-methyloxan-4-YL)methyl]benzene-1-sulfonamide
CID 71686926
3-Fluoro-N-methyl-N-[(4-methyloxan-4-YL)methyl]benzene-1-sulfonamide
CID 71686944

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-[(4-methyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 71686945) is N-methyl-N-[(4-methyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[(4-methyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[(4-methyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is CN(CC1(C)CCOCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-N-[(4-methyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UBONWMYKSMTHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3S/c1-14(6-8-22-9-7-14)11-19(2)23(20,21)13-5-3-4-12(10-13)15(16,17)18/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of N-methyl-N-[(4-methyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-methyl-N-[(4-methyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 351.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71686945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).