4-(oxan-3-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide

C13H17F3N2O5S2 — CID 166652666

IUPAC4-(oxan-3-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC2CCCOC2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O5S2/c14-13(15,16)24(19,20)12-6-10(25(17,21)22)3-4-11(12)18-7-9-2-1-5-23-8-9/h3-4,6,9,18H,1-2,5,7-8H2,(H2,17,21,22)
InChIKeyFWZSPGKCMMHTRD-UHFFFAOYSA-N
MW402.42 g/mol
LogP1.47
Rot. Bonds5

About 4-(oxan-3-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-(oxan-3-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 166652666) has the molecular formula C13H17F3N2O5S2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-(oxan-3-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(oxan-3-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID166652666
Molecular FormulaC13H17F3N2O5S2
Molecular Weight402.42 g/mol
Exact Mass402.05
IUPAC Name4-(oxan-3-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC2CCCOC2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O5S2/c14-13(15,16)24(19,20)12-6-10(25(17,21)22)3-4-11(12)18-7-9-2-1-5-23-8-9/h3-4,6,9,18H,1-2,5,7-8H2,(H2,17,21,22)
InChIKeyFWZSPGKCMMHTRD-UHFFFAOYSA-N
XLogP1.47
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-3-(oxan-3-ylmethylamino)benzenesulfonamide
CID 55242224
3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 61126988
4-amino-N,N-dimethyl-3-(oxan-3-ylmethylamino)benzenesulfonamide
CID 82899863
N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine
CID 63363472
N-(cyclobutylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 43427667
N-(oxan-3-ylmethyl)-2-propylsulfonylaniline
CID 61020152
4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 47072817
4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid
CID 51892056
2-fluoro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 54906134
3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 115329018
4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 174689558
N-(cyclohexylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 43427587

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-3-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-(oxan-3-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 166652666) is 4-(oxan-3-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-(oxan-3-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-(oxan-3-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide is NS(=O)(=O)c1ccc(NCC2CCCOC2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-(oxan-3-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is FWZSPGKCMMHTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O5S2/c14-13(15,16)24(19,20)12-6-10(25(17,21)22)3-4-11(12)18-7-9-2-1-5-23-8-9/h3-4,6,9,18H,1-2,5,7-8H2,(H2,17,21,22).
What are the key properties of 4-(oxan-3-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-(oxan-3-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 402.42 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-3-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 166652666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).