N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide

C13H16F3NO4S — CID 169422828

IUPACN-(oxan-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCC1CCOCC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO4S/c14-13(15,16)21-11-1-3-12(4-2-11)22(18,19)17-9-10-5-7-20-8-6-10/h1-4,10,17H,5-9H2
InChIKeyALDRXUKYHVEWFH-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.29
Rot. Bonds5

About N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide

N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 169422828) has the molecular formula C13H16F3NO4S and a molecular weight of 339.34 g/mol. Its IUPAC name is N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(oxan-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID169422828
Molecular FormulaC13H16F3NO4S
Molecular Weight339.34 g/mol
Exact Mass339.08
IUPAC NameN-(oxan-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCC1CCOCC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO4S/c14-13(15,16)21-11-1-3-12(4-2-11)22(18,19)17-9-10-5-7-20-8-6-10/h1-4,10,17H,5-9H2
InChIKeyALDRXUKYHVEWFH-UHFFFAOYSA-N
XLogP2.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-4-methoxybenzenesulfonamide
CID 2447451
(2-Methoxy-isopropyl)[(4-methoxyphenyl)sulfonyl]amine
CID 2904487
Pxs-4681A
CID 72190183
2-(((4-(Trifluoromethoxy)phenyl)sulfonyl)amino)ethyl dihydrogen phosphate
CID 16122526
N-[2-(cyclohexen-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18281751
4-(6-Aminohexoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 145948231
4-(4-Aminobutoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 145948233
4-(5-Aminopentoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 145948234
4-ethoxy-N-(2-methylcyclohexyl)benzenesulfonamide
CID 2980145
N-cyclohexyl-3-fluoro-4-methoxybenzenesulfonamide
CID 5226240
N-cyclohexyl-4-methoxybenzenesulfonamide
CID 766282
4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]benzenesulfonamide
CID 72187683

Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide (CID 169422828) is N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCC1CCOCC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is ALDRXUKYHVEWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4S/c14-13(15,16)21-11-1-3-12(4-2-11)22(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)-4-(trifluoromethoxy)benzenesulfonamide?
N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 339.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 169422828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).