methyl 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoate

C22H17ClF3NO4S — CID 23114628

IUPACmethyl 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoate
SMILESCOC(=O)CCc1cc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(F)cn1
InChIInChI=1S/C22H17ClF3NO4S/c1-31-21(28)9-5-15-11-18(20(26)12-27-15)22(17-10-14(24)4-8-19(17)25)32(29,30)16-6-2-13(23)3-7-16/h2-4,6-8,10-12,22H,5,9H2,1H3
InChIKeyMVPRTVWJCFBKFS-UHFFFAOYSA-N
MW483.90 g/mol
LogP4.82
Rot. Bonds7

About methyl 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoate

methyl 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoate (PubChem CID 23114628) has the molecular formula C22H17ClF3NO4S and a molecular weight of 483.90 g/mol. Its IUPAC name is methyl 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoate
PubChem CID23114628
Molecular FormulaC22H17ClF3NO4S
Molecular Weight483.90 g/mol
Exact Mass483.05
IUPAC Namemethyl 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoate
SMILESCOC(=O)CCc1cc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(F)cn1
InChIInChI=1S/C22H17ClF3NO4S/c1-31-21(28)9-5-15-11-18(20(26)12-27-15)22(17-10-14(24)4-8-19(17)25)32(29,30)16-6-2-13(23)3-7-16/h2-4,6-8,10-12,22H,5,9H2,1H3
InChIKeyMVPRTVWJCFBKFS-UHFFFAOYSA-N
XLogP4.82
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.90
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoate?
The IUPAC name of methyl 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoate (CID 23114628) is methyl 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoate?
The canonical SMILES for methyl 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoate is COC(=O)CCc1cc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(F)cn1.
What is the InChIKey of methyl 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoate?
The InChIKey is MVPRTVWJCFBKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3NO4S/c1-31-21(28)9-5-15-11-18(20(26)12-27-15)22(17-10-14(24)4-8-19(17)25)32(29,30)16-6-2-13(23)3-7-16/h2-4,6-8,10-12,22H,5,9H2,1H3.
What are the key properties of methyl 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoate?
methyl 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoate has a molecular weight of 483.90 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-fluoro-2-pyridinyl]propanoate is sourced from PubChem (CID 23114628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).