4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide

C17H16F6N4O4S — CID 177300120

IUPAC4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H]3CC(F)(F)CC[C@H]3O)n2)c(F)c1
InChIInChI=1S/C17H16F6N4O4S/c18-10-5-8(32(24,29)30)1-2-11(10)26-15-25-7-9(17(21,22)23)14(27-15)31-13-6-16(19,20)4-3-12(13)28/h1-2,5,7,12-13,28H,3-4,6H2,(H2,24,29,30)(H,25,26,27)/t12-,13+/m1/s1
InChIKeyBBGSTIIHUFWRPG-OLZOCXBDSA-N
MW486.39 g/mol
LogP2.95
Rot. Bonds5

About 4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide

4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide (PubChem CID 177300120) has the molecular formula C17H16F6N4O4S and a molecular weight of 486.39 g/mol. Its IUPAC name is 4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide
PubChem CID177300120
Molecular FormulaC17H16F6N4O4S
Molecular Weight486.39 g/mol
Exact Mass486.08
IUPAC Name4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H]3CC(F)(F)CC[C@H]3O)n2)c(F)c1
InChIInChI=1S/C17H16F6N4O4S/c18-10-5-8(32(24,29)30)1-2-11(10)26-15-25-7-9(17(21,22)23)14(27-15)31-13-6-16(19,20)4-3-12(13)28/h1-2,5,7,12-13,28H,3-4,6H2,(H2,24,29,30)(H,25,26,27)/t12-,13+/m1/s1
InChIKeyBBGSTIIHUFWRPG-OLZOCXBDSA-N
XLogP2.95
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[(1S,2R)-4,4-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide
CID 177300376
4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177300453
4-[[4-(5,5-difluoro-2-hydroxycyclohexyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177300346
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-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090330
3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 166535094
4-[(5-cyclobutylpyrimidin-2-yl)amino]-3-fluorobenzenesulfonamide
CID 171087301
[(E)-3-amino-2-[2-(2-fluoro-4-sulfamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]-(2-hydroxy-2-methylpropyl)azanium
CID 177052987

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide (CID 177300120) is 4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H]3CC(F)(F)CC[C@H]3O)n2)c(F)c1.
What is the InChIKey of 4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide?
The InChIKey is BBGSTIIHUFWRPG-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H16F6N4O4S/c18-10-5-8(32(24,29)30)1-2-11(10)26-15-25-7-9(17(21,22)23)14(27-15)31-13-6-16(19,20)4-3-12(13)28/h1-2,5,7,12-13,28H,3-4,6H2,(H2,24,29,30)(H,25,26,27)/t12-,13+/m1/s1.
What are the key properties of 4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide?
4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide has a molecular weight of 486.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 177300120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).