2-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylethanol

C22H27ClFN3O4S — CID 71474021

IUPAC2-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylethanol
SMILESO=S(=O)(CCO)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)c(F)c1
InChIInChI=1S/C22H27ClFN3O4S/c23-18-11-25-22(26-12-18)27-5-3-15(4-6-27)20-9-17(20)14-31-13-16-1-2-19(10-21(16)24)32(29,30)8-7-28/h1-2,10-12,15,17,20,28H,3-9,13-14H2/t17-,20+/m0/s1
InChIKeyRUIBOINVBBNTJI-FXAWDEMLSA-N
MW483.99 g/mol
LogP3.10
Rot. Bonds9

About 2-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylethanol

2-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylethanol (PubChem CID 71474021) has the molecular formula C22H27ClFN3O4S and a molecular weight of 483.99 g/mol. Its IUPAC name is 2-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylethanol.

Molecular Properties

Compound Name2-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylethanol
PubChem CID71474021
Molecular FormulaC22H27ClFN3O4S
Molecular Weight483.99 g/mol
Exact Mass483.14
IUPAC Name2-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylethanol
SMILESO=S(=O)(CCO)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)c(F)c1
InChIInChI=1S/C22H27ClFN3O4S/c23-18-11-25-22(26-12-18)27-5-3-15(4-6-27)20-9-17(20)14-31-13-16-1-2-19(10-21(16)24)32(29,30)8-7-28/h1-2,10-12,15,17,20,28H,3-9,13-14H2/t17-,20+/m0/s1
InChIKeyRUIBOINVBBNTJI-FXAWDEMLSA-N
XLogP3.10
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.99
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylethanol?
The IUPAC name of 2-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylethanol (CID 71474021) is 2-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylethanol.
What is the SMILES notation for 2-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylethanol?
The canonical SMILES for 2-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylethanol is O=S(=O)(CCO)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)c(F)c1.
What is the InChIKey of 2-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylethanol?
The InChIKey is RUIBOINVBBNTJI-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H27ClFN3O4S/c23-18-11-25-22(26-12-18)27-5-3-15(4-6-27)20-9-17(20)14-31-13-16-1-2-19(10-21(16)24)32(29,30)8-7-28/h1-2,10-12,15,17,20,28H,3-9,13-14H2/t17-,20+/m0/s1.
What are the key properties of 2-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylethanol?
2-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylethanol has a molecular weight of 483.99 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]sulfonylethanol is sourced from PubChem (CID 71474021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).