4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide

C18H21F3N4O5S — CID 169222819

IUPAC4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
SMILES[2H]C([2H])([2H])NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H]3CCCOC[C@H]3O)n2)cc1
InChIInChI=1S/C18H21F3N4O5S/c1-22-31(27,28)12-6-4-11(5-7-12)24-17-23-9-13(18(19,20)21)16(25-17)30-15-3-2-8-29-10-14(15)26/h4-7,9,14-15,22,26H,2-3,8,10H2,1H3,(H,23,24,25)/t14-,15+/m1/s1/i1D3
InChIKeySVFDHGCURGAGIM-PGKJMNBUSA-N
MW465.47 g/mol
LogP2.07
Rot. Bonds7

About 4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide

4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide (PubChem CID 169222819) has the molecular formula C18H21F3N4O5S and a molecular weight of 465.47 g/mol. Its IUPAC name is 4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
PubChem CID169222819
Molecular FormulaC18H21F3N4O5S
Molecular Weight465.47 g/mol
Exact Mass465.14
IUPAC Name4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
SMILES[2H]C([2H])([2H])NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H]3CCCOC[C@H]3O)n2)cc1
InChIInChI=1S/C18H21F3N4O5S/c1-22-31(27,28)12-6-4-11(5-7-12)24-17-23-9-13(18(19,20)21)16(25-17)30-15-3-2-8-29-10-14(15)26/h4-7,9,14-15,22,26H,2-3,8,10H2,1H3,(H,23,24,25)/t14-,15+/m1/s1/i1D3
InChIKeySVFDHGCURGAGIM-PGKJMNBUSA-N
XLogP2.07
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090330
4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 171582035
4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 171582068
4-[[4-(2-hydroxycyclohexyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090243
4-[[4-(2-hydroxycyclopentyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167089954
4-[[4-[(1R,2S)-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090060
4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090127
4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090143
4-[[5-ethyl-4-[(3S,4R)-4-hydroxy-4-methyloxan-3-yl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 171581942
4-[[4-(5,5-difluoro-2-hydroxycyclohexyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177300346
4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177300453
4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide
CID 171990668

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide?
The IUPAC name of 4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide (CID 169222819) is 4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide?
The canonical SMILES for 4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide is [2H]C([2H])([2H])NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H]3CCCOC[C@H]3O)n2)cc1.
What is the InChIKey of 4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide?
The InChIKey is SVFDHGCURGAGIM-PGKJMNBUSA-N. The full InChI is InChI=1S/C18H21F3N4O5S/c1-22-31(27,28)12-6-4-11(5-7-12)24-17-23-9-13(18(19,20)21)16(25-17)30-15-3-2-8-29-10-14(15)26/h4-7,9,14-15,22,26H,2-3,8,10H2,1H3,(H,23,24,25)/t14-,15+/m1/s1/i1D3.
What are the key properties of 4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide?
4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide has a molecular weight of 465.47 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide is sourced from PubChem (CID 169222819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).