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

C16H17F3N4O5S — CID 167090330

IUPAC4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@@H]3CCOC[C@@H]3O)n2)cc1
InChIInChI=1S/C16H17F3N4O5S/c17-16(18,19)11-7-21-15(22-9-1-3-10(4-2-9)29(20,25)26)23-14(11)28-13-5-6-27-8-12(13)24/h1-4,7,12-13,24H,5-6,8H2,(H2,20,25,26)(H,21,22,23)/t12-,13+/m0/s1
InChIKeyPYWQHGIYYMEYGG-QWHCGFSZSA-N
MW434.40 g/mol
LogP1.41
Rot. Bonds5

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

4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 167090330) has the molecular formula C16H17F3N4O5S and a molecular weight of 434.40 g/mol. Its IUPAC name is 4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID167090330
Molecular FormulaC16H17F3N4O5S
Molecular Weight434.40 g/mol
Exact Mass434.09
IUPAC Name4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@@H]3CCOC[C@@H]3O)n2)cc1
InChIInChI=1S/C16H17F3N4O5S/c17-16(18,19)11-7-21-15(22-9-1-3-10(4-2-9)29(20,25)26)23-14(11)28-13-5-6-27-8-12(13)24/h1-4,7,12-13,24H,5-6,8H2,(H2,20,25,26)(H,21,22,23)/t12-,13+/m0/s1
InChIKeyPYWQHGIYYMEYGG-QWHCGFSZSA-N
XLogP1.41
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

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-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 169222819
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-(difluoromethyl)-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]benzenesulfonamide
CID 171581919
4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 167090041
4-[[4-[(1S,2R)-4,4-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide
CID 177300376
4-[[5-cyano-4-(2-hydroxycyclopentyl)oxypyrimidin-2-yl]amino]benzenesulfonamide
CID 171582037

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 167090330) is 4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@@H]3CCOC[C@@H]3O)n2)cc1.
What is the InChIKey of 4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is PYWQHGIYYMEYGG-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H17F3N4O5S/c17-16(18,19)11-7-21-15(22-9-1-3-10(4-2-9)29(20,25)26)23-14(11)28-13-5-6-27-8-12(13)24/h1-4,7,12-13,24H,5-6,8H2,(H2,20,25,26)(H,21,22,23)/t12-,13+/m0/s1.
What are the key properties of 4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 434.40 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 167090330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).