4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide

C19H23BrN4O5S — CID 171990668

IUPAC4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide
SMILESCC1(NS(=O)(=O)c2ccc(Nc3ncc(Br)c(O[C@@H]4CCC[C@H]4O)n3)cc2)COC1
InChIInChI=1S/C19H23BrN4O5S/c1-19(10-28-11-19)24-30(26,27)13-7-5-12(6-8-13)22-18-21-9-14(20)17(23-18)29-16-4-2-3-15(16)25/h5-9,15-16,24-25H,2-4,10-11H2,1H3,(H,21,22,23)/t15-,16-/m1/s1
InChIKeyUPTWBJNAWIDIOT-HZPDHXFCSA-N
MW499.39 g/mol
LogP2.34
Rot. Bonds7

About 4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide

4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide (PubChem CID 171990668) has the molecular formula C19H23BrN4O5S and a molecular weight of 499.39 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide
PubChem CID171990668
Molecular FormulaC19H23BrN4O5S
Molecular Weight499.39 g/mol
Exact Mass498.06
IUPAC Name4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide
SMILESCC1(NS(=O)(=O)c2ccc(Nc3ncc(Br)c(O[C@@H]4CCC[C@H]4O)n3)cc2)COC1
InChIInChI=1S/C19H23BrN4O5S/c1-19(10-28-11-19)24-30(26,27)13-7-5-12(6-8-13)22-18-21-9-14(20)17(23-18)29-16-4-2-3-15(16)25/h5-9,15-16,24-25H,2-4,10-11H2,1H3,(H,21,22,23)/t15-,16-/m1/s1
InChIKeyUPTWBJNAWIDIOT-HZPDHXFCSA-N
XLogP2.34
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 167090041
4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 171582068
4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 171582035
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
4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide
CID 167090134

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide (CID 171990668) is 4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide is CC1(NS(=O)(=O)c2ccc(Nc3ncc(Br)c(O[C@@H]4CCC[C@H]4O)n3)cc2)COC1.
What is the InChIKey of 4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide?
The InChIKey is UPTWBJNAWIDIOT-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H23BrN4O5S/c1-19(10-28-11-19)24-30(26,27)13-7-5-12(6-8-13)22-18-21-9-14(20)17(23-18)29-16-4-2-3-15(16)25/h5-9,15-16,24-25H,2-4,10-11H2,1H3,(H,21,22,23)/t15-,16-/m1/s1.
What are the key properties of 4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide?
4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide has a molecular weight of 499.39 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide is sourced from PubChem (CID 171990668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).