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

C18H24N4O4S — CID 171582035

IUPAC4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
SMILES[2H]C([2H])([2H])NS(=O)(=O)c1ccc(Nc2ncc(CC)c(O[C@H]3CCC[C@H]3O)n2)cc1
InChIInChI=1S/C18H24N4O4S/c1-3-12-11-20-18(22-17(12)26-16-6-4-5-15(16)23)21-13-7-9-14(10-8-13)27(24,25)19-2/h7-11,15-16,19,23H,3-6H2,1-2H3,(H,20,21,22)/t15-,16+/m1/s1/i2D3
InChIKeySKHNNUOJRNSIFG-PNCGHZAKSA-N
MW395.50 g/mol
LogP1.98
Rot. Bonds8

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

4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide (PubChem CID 171582035) has the molecular formula C18H24N4O4S and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
PubChem CID171582035
Molecular FormulaC18H24N4O4S
Molecular Weight395.50 g/mol
Exact Mass395.17
IUPAC Name4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
SMILES[2H]C([2H])([2H])NS(=O)(=O)c1ccc(Nc2ncc(CC)c(O[C@H]3CCC[C@H]3O)n2)cc1
InChIInChI=1S/C18H24N4O4S/c1-3-12-11-20-18(22-17(12)26-16-6-4-5-15(16)23)21-13-7-9-14(10-8-13)27(24,25)19-2/h7-11,15-16,19,23H,3-6H2,1-2H3,(H,20,21,22)/t15-,16+/m1/s1/i2D3
InChIKeySKHNNUOJRNSIFG-PNCGHZAKSA-N
XLogP1.98
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 171582068
4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 169222819
4-[[5-ethyl-4-[(3S,4R)-4-hydroxy-4-methyloxan-3-yl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 171581942
4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 167090041
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-[[5-ethyl-4-(4-hydroxy-4-methyloxan-3-yl)oxypyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
CID 171990681
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
(1R)-2-(2-chloro-5-ethylpyrimidin-4-yl)oxycyclopentan-1-ol
CID 171581999

Frequently Asked Questions

What is the IUPAC name of 4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide?
The IUPAC name of 4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide (CID 171582035) is 4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide?
The canonical SMILES for 4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide is [2H]C([2H])([2H])NS(=O)(=O)c1ccc(Nc2ncc(CC)c(O[C@H]3CCC[C@H]3O)n2)cc1.
What is the InChIKey of 4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide?
The InChIKey is SKHNNUOJRNSIFG-PNCGHZAKSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-3-12-11-20-18(22-17(12)26-16-6-4-5-15(16)23)21-13-7-9-14(10-8-13)27(24,25)19-2/h7-11,15-16,19,23H,3-6H2,1-2H3,(H,20,21,22)/t15-,16+/m1/s1/i2D3.
What are the key properties of 4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide?
4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide has a molecular weight of 395.50 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide is sourced from PubChem (CID 171582035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).