N-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-N-[(2S)-2,3-dihydroxypropyl]methanesulfonamide

C21H20ClFN2O5S — CID 57404710

IUPACN-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-N-[(2S)-2,3-dihydroxypropyl]methanesulfonamide
SMILESCS(=O)(=O)N(C[C@H](O)CO)c1cc(Cl)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H20ClFN2O5S/c1-31(28,29)25(12-17(27)13-26)21-11-15(22)10-20(24-21)14-2-6-18(7-3-14)30-19-8-4-16(23)5-9-19/h2-11,17,26-27H,12-13H2,1H3/t17-/m0/s1
InChIKeyHYLOSLCJYROOMN-KRWDZBQOSA-N
MW466.92 g/mol
LogP3.45
Rot. Bonds8

About N-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-N-[(2S)-2,3-dihydroxypropyl]methanesulfonamide

N-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-N-[(2S)-2,3-dihydroxypropyl]methanesulfonamide (PubChem CID 57404710) has the molecular formula C21H20ClFN2O5S and a molecular weight of 466.92 g/mol. Its IUPAC name is N-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-N-[(2S)-2,3-dihydroxypropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-N-[(2S)-2,3-dihydroxypropyl]methanesulfonamide
PubChem CID57404710
Molecular FormulaC21H20ClFN2O5S
Molecular Weight466.92 g/mol
Exact Mass466.08
IUPAC NameN-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-N-[(2S)-2,3-dihydroxypropyl]methanesulfonamide
SMILESCS(=O)(=O)N(C[C@H](O)CO)c1cc(Cl)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H20ClFN2O5S/c1-31(28,29)25(12-17(27)13-26)21-11-15(22)10-20(24-21)14-2-6-18(7-3-14)30-19-8-4-16(23)5-9-19/h2-11,17,26-27H,12-13H2,1H3/t17-/m0/s1
InChIKeyHYLOSLCJYROOMN-KRWDZBQOSA-N
XLogP3.45
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-N-[(2S)-2,3-dihydroxypropyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-N-[(2S)-2,3-dihydroxypropyl]methanesulfonamide (CID 57404710) is N-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-N-[(2S)-2,3-dihydroxypropyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-N-[(2S)-2,3-dihydroxypropyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-N-[(2S)-2,3-dihydroxypropyl]methanesulfonamide is CS(=O)(=O)N(C[C@H](O)CO)c1cc(Cl)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of N-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-N-[(2S)-2,3-dihydroxypropyl]methanesulfonamide?
The InChIKey is HYLOSLCJYROOMN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20ClFN2O5S/c1-31(28,29)25(12-17(27)13-26)21-11-15(22)10-20(24-21)14-2-6-18(7-3-14)30-19-8-4-16(23)5-9-19/h2-11,17,26-27H,12-13H2,1H3/t17-/m0/s1.
What are the key properties of N-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-N-[(2S)-2,3-dihydroxypropyl]methanesulfonamide?
N-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-N-[(2S)-2,3-dihydroxypropyl]methanesulfonamide has a molecular weight of 466.92 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-N-[(2S)-2,3-dihydroxypropyl]methanesulfonamide is sourced from PubChem (CID 57404710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).