3-[[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzenesulfonamide

C19H18F3N5O3S — CID 71125596

IUPAC3-[[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(NCC(O)c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C19H18F3N5O3S/c20-19(21,22)13-6-4-12(5-7-13)16(28)11-25-17-8-9-24-18(27-17)26-14-2-1-3-15(10-14)31(23,29)30/h1-10,16,28H,11H2,(H2,23,29,30)(H2,24,25,26,27)
InChIKeyBEJQAYCMWYVKFZ-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.03
Rot. Bonds7

About 3-[[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 71125596) has the molecular formula C19H18F3N5O3S and a molecular weight of 453.45 g/mol. Its IUPAC name is 3-[[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID71125596
Molecular FormulaC19H18F3N5O3S
Molecular Weight453.45 g/mol
Exact Mass453.11
IUPAC Name3-[[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(NCC(O)c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C19H18F3N5O3S/c20-19(21,22)13-6-4-12(5-7-13)16(28)11-25-17-8-9-24-18(27-17)26-14-2-1-3-15(10-14)31(23,29)30/h1-10,16,28H,11H2,(H2,23,29,30)(H2,24,25,26,27)
InChIKeyBEJQAYCMWYVKFZ-UHFFFAOYSA-N
XLogP3.03
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 71125596) is 3-[[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2nccc(NCC(O)c3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of 3-[[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is BEJQAYCMWYVKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3S/c20-19(21,22)13-6-4-12(5-7-13)16(28)11-25-17-8-9-24-18(27-17)26-14-2-1-3-15(10-14)31(23,29)30/h1-10,16,28H,11H2,(H2,23,29,30)(H2,24,25,26,27).
What are the key properties of 3-[[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 453.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 71125596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).