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

C17H17F5N4O4S — CID 177300453

IUPAC4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H]3CC(F)(F)CC[C@H]3O)n2)cc1
InChIInChI=1S/C17H17F5N4O4S/c18-16(19)6-5-12(27)13(7-16)30-14-11(17(20,21)22)8-24-15(26-14)25-9-1-3-10(4-2-9)31(23,28)29/h1-4,8,12-13,27H,5-7H2,(H2,23,28,29)(H,24,25,26)/t12-,13+/m1/s1
InChIKeyXATPKAJBTVUMRN-OLZOCXBDSA-N
MW468.40 g/mol
LogP2.81
Rot. Bonds5

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

4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 177300453) has the molecular formula C17H17F5N4O4S and a molecular weight of 468.40 g/mol. Its IUPAC name is 4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID177300453
Molecular FormulaC17H17F5N4O4S
Molecular Weight468.40 g/mol
Exact Mass468.09
IUPAC Name4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H]3CC(F)(F)CC[C@H]3O)n2)cc1
InChIInChI=1S/C17H17F5N4O4S/c18-16(19)6-5-12(27)13(7-16)30-14-11(17(20,21)22)8-24-15(26-14)25-9-1-3-10(4-2-9)31(23,28)29/h1-4,8,12-13,27H,5-7H2,(H2,23,28,29)(H,24,25,26)/t12-,13+/m1/s1
InChIKeyXATPKAJBTVUMRN-OLZOCXBDSA-N
XLogP2.81
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]benzenesulfonamide?
The IUPAC name of 4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 177300453) is 4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H]3CC(F)(F)CC[C@H]3O)n2)cc1.
What is the InChIKey of 4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is XATPKAJBTVUMRN-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H17F5N4O4S/c18-16(19)6-5-12(27)13(7-16)30-14-11(17(20,21)22)8-24-15(26-14)25-9-1-3-10(4-2-9)31(23,28)29/h1-4,8,12-13,27H,5-7H2,(H2,23,28,29)(H,24,25,26)/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]benzenesulfonamide?
4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 468.40 g/mol, XLogP of 2.81, 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]benzenesulfonamide is sourced from PubChem (CID 177300453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).