methyl 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]propanoate

C22H18ClF2NO4S — CID 23114666

IUPACmethyl 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]propanoate
SMILESCOC(=O)CCc1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C22H18ClF2NO4S/c1-30-21(27)11-3-14-2-10-20(26-13-14)22(18-12-16(24)6-9-19(18)25)31(28,29)17-7-4-15(23)5-8-17/h2,4-10,12-13,22H,3,11H2,1H3
InChIKeyRCOGFHRXWWYMJY-UHFFFAOYSA-N
MW465.91 g/mol
LogP4.68
Rot. Bonds7

About methyl 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]propanoate

methyl 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]propanoate (PubChem CID 23114666) has the molecular formula C22H18ClF2NO4S and a molecular weight of 465.91 g/mol. Its IUPAC name is methyl 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]propanoate
PubChem CID23114666
Molecular FormulaC22H18ClF2NO4S
Molecular Weight465.91 g/mol
Exact Mass465.06
IUPAC Namemethyl 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]propanoate
SMILESCOC(=O)CCc1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C22H18ClF2NO4S/c1-30-21(27)11-3-14-2-10-20(26-13-14)22(18-12-16(24)6-9-19(18)25)31(28,29)17-7-4-15(23)5-8-17/h2,4-10,12-13,22H,3,11H2,1H3
InChIKeyRCOGFHRXWWYMJY-UHFFFAOYSA-N
XLogP4.68
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]propanoate 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 methyl 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]propanoate?
The IUPAC name of methyl 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]propanoate (CID 23114666) is methyl 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]propanoate?
The canonical SMILES for methyl 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]propanoate is COC(=O)CCc1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1.
What is the InChIKey of methyl 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]propanoate?
The InChIKey is RCOGFHRXWWYMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2NO4S/c1-30-21(27)11-3-14-2-10-20(26-13-14)22(18-12-16(24)6-9-19(18)25)31(28,29)17-7-4-15(23)5-8-17/h2,4-10,12-13,22H,3,11H2,1H3.
What are the key properties of methyl 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]propanoate?
methyl 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]propanoate has a molecular weight of 465.91 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]propanoate is sourced from PubChem (CID 23114666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).