(2R,3R)-3-[2-[4-(benzenesulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol

C21H20F3N3O4S — CID 45381303

IUPAC(2R,3R)-3-[2-[4-(benzenesulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
SMILESC[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)c3ccccc3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C21H20F3N3O4S/c1-13(28)14(2)31-19-18(21(22,23)24)12-25-20(27-19)26-15-8-10-17(11-9-15)32(29,30)16-6-4-3-5-7-16/h3-14,28H,1-2H3,(H,25,26,27)/t13-,14-/m1/s1
InChIKeyCSDWDUQSLKTTMK-ZIAGYGMSSA-N
MW467.47 g/mol
LogP4.22
Rot. Bonds7

About (2R,3R)-3-[2-[4-(benzenesulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol

(2R,3R)-3-[2-[4-(benzenesulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol (PubChem CID 45381303) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is (2R,3R)-3-[2-[4-(benzenesulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[2-[4-(benzenesulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
PubChem CID45381303
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name(2R,3R)-3-[2-[4-(benzenesulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
SMILESC[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)c3ccccc3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C21H20F3N3O4S/c1-13(28)14(2)31-19-18(21(22,23)24)12-25-20(27-19)26-15-8-10-17(11-9-15)32(29,30)16-6-4-3-5-7-16/h3-14,28H,1-2H3,(H,25,26,27)/t13-,14-/m1/s1
InChIKeyCSDWDUQSLKTTMK-ZIAGYGMSSA-N
XLogP4.22
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-3-[2-[4-(benzenesulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[2-[4-(benzenesulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The IUPAC name of (2R,3R)-3-[2-[4-(benzenesulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol (CID 45381303) is (2R,3R)-3-[2-[4-(benzenesulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol.
What is the SMILES notation for (2R,3R)-3-[2-[4-(benzenesulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The canonical SMILES for (2R,3R)-3-[2-[4-(benzenesulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol is C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)c3ccccc3)cc2)ncc1C(F)(F)F.
What is the InChIKey of (2R,3R)-3-[2-[4-(benzenesulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The InChIKey is CSDWDUQSLKTTMK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-13(28)14(2)31-19-18(21(22,23)24)12-25-20(27-19)26-15-8-10-17(11-9-15)32(29,30)16-6-4-3-5-7-16/h3-14,28H,1-2H3,(H,25,26,27)/t13-,14-/m1/s1.
What are the key properties of (2R,3R)-3-[2-[4-(benzenesulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
(2R,3R)-3-[2-[4-(benzenesulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol has a molecular weight of 467.47 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[2-[4-(benzenesulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol is sourced from PubChem (CID 45381303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).