4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide

C17H22N4O4S — CID 171582068

IUPAC4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
SMILES[2H]C([2H])([2H])NS(=O)(=O)c1ccc(Nc2ncc(C)c(O[C@H]3CCC[C@H]3O)n2)cc1
InChIInChI=1S/C17H22N4O4S/c1-11-10-19-17(21-16(11)25-15-5-3-4-14(15)22)20-12-6-8-13(9-7-12)26(23,24)18-2/h6-10,14-15,18,22H,3-5H2,1-2H3,(H,19,20,21)/t14-,15+/m1/s1/i2D3
InChIKeyOELWRYRKFMYGJW-OYABSADQSA-N
MW381.47 g/mol
LogP1.73
Rot. Bonds7

About 4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide

4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide (PubChem CID 171582068) has the molecular formula C17H22N4O4S and a molecular weight of 381.47 g/mol. Its IUPAC name is 4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
PubChem CID171582068
Molecular FormulaC17H22N4O4S
Molecular Weight381.47 g/mol
Exact Mass381.16
IUPAC Name4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
SMILES[2H]C([2H])([2H])NS(=O)(=O)c1ccc(Nc2ncc(C)c(O[C@H]3CCC[C@H]3O)n2)cc1
InChIInChI=1S/C17H22N4O4S/c1-11-10-19-17(21-16(11)25-15-5-3-4-14(15)22)20-12-6-8-13(9-7-12)26(23,24)18-2/h6-10,14-15,18,22H,3-5H2,1-2H3,(H,19,20,21)/t14-,15+/m1/s1/i2D3
InChIKeyOELWRYRKFMYGJW-OYABSADQSA-N
XLogP1.73
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 171582035
4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 167090041
4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 169222819
4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide
CID 171990668
4-[[5-(difluoromethyl)-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]benzenesulfonamide
CID 171581919
4-[[4-(2-hydroxycyclopentyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167089954
4-[[5-cyano-4-(2-hydroxycyclopentyl)oxypyrimidin-2-yl]amino]benzenesulfonamide
CID 171582037
4-[[4-[(1R,2S)-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090060
4-[[4-(2-hydroxycyclohexyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090243
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-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide
CID 167089961

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide?
The IUPAC name of 4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide (CID 171582068) is 4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide?
The canonical SMILES for 4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide is [2H]C([2H])([2H])NS(=O)(=O)c1ccc(Nc2ncc(C)c(O[C@H]3CCC[C@H]3O)n2)cc1.
What is the InChIKey of 4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide?
The InChIKey is OELWRYRKFMYGJW-OYABSADQSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-11-10-19-17(21-16(11)25-15-5-3-4-14(15)22)20-12-6-8-13(9-7-12)26(23,24)18-2/h6-10,14-15,18,22H,3-5H2,1-2H3,(H,19,20,21)/t14-,15+/m1/s1/i2D3.
What are the key properties of 4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide?
4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide has a molecular weight of 381.47 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide is sourced from PubChem (CID 171582068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).