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

C13H17F3N2O5S2 — CID 67169257

IUPAC4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC2CCOCC2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O5S2/c14-13(15,16)24(19,20)12-7-10(25(17,21)22)1-2-11(12)18-8-9-3-5-23-6-4-9/h1-2,7,9,18H,3-6,8H2,(H2,17,21,22)
InChIKeyLWIMNAYUTAJCJT-UHFFFAOYSA-N
MW402.42 g/mol
LogP1.47
Rot. Bonds5

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

4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 67169257) has the molecular formula C13H17F3N2O5S2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID67169257
Molecular FormulaC13H17F3N2O5S2
Molecular Weight402.42 g/mol
Exact Mass402.05
IUPAC Name4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC2CCOCC2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O5S2/c14-13(15,16)24(19,20)12-7-10(25(17,21)22)1-2-11(12)18-8-9-3-5-23-6-4-9/h1-2,7,9,18H,3-6,8H2,(H2,17,21,22)
InChIKeyLWIMNAYUTAJCJT-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

N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121414062
N-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121414144
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[[(1R)-1-(oxan-4-yl)ethyl]amino]benzenesulfonamide
CID 121414176
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethylamino)benzenesulfonamide
CID 121414177
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]benzenesulfonamide
CID 121429472
4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121429512
4-[[(1R)-3-(4-Morpholinyl)-1-[(phenylthio)methyl]propyl]amino]-3-[(trifluoromethyl)sulfonyl]benzenesulfonamide
CID 25058454
4-[(Tetrahydropyran-4-ylmethyl)amino]benzene-1,3-disulfonic acid 3-amide 1-[(4-ethylphenyl)isobutylamide]
CID 121429350
4-[[(2R)-4-[(3R)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 58080177
4-[[(2R)-4-[(3S)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 58080200
3-Fluoro-4-(oxan-4-ylmethylamino)benzenesulfonamide
CID 64323537
(R)-4-((4-Morpholino-1-(phenylthio)butan-2-yl)amino)-3-((trifluoromethyl)sulfonyl)benzenesulfonamide
CID 66723667

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 67169257) is 4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide is NS(=O)(=O)c1ccc(NCC2CCOCC2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is LWIMNAYUTAJCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O5S2/c14-13(15,16)24(19,20)12-7-10(25(17,21)22)1-2-11(12)18-8-9-3-5-23-6-4-9/h1-2,7,9,18H,3-6,8H2,(H2,17,21,22).
What are the key properties of 4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-(oxan-4-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-4-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 67169257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).