2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid

C22H20ClNO4S2 — CID 23505559

IUPAC2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
SMILESO=C(O)C(CSCc1ccccn1)CS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H20ClNO4S2/c23-19-8-4-16(5-9-19)17-6-10-21(11-7-17)30(27,28)15-18(22(25)26)13-29-14-20-3-1-2-12-24-20/h1-12,18H,13-15H2,(H,25,26)
InChIKeyYSRRLYVMEJWVKH-UHFFFAOYSA-N
MW461.99 g/mol
LogP4.81
Rot. Bonds9

About 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid

2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid (PubChem CID 23505559) has the molecular formula C22H20ClNO4S2 and a molecular weight of 461.99 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
PubChem CID23505559
Molecular FormulaC22H20ClNO4S2
Molecular Weight461.99 g/mol
Exact Mass461.05
IUPAC Name2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
SMILESO=C(O)C(CSCc1ccccn1)CS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H20ClNO4S2/c23-19-8-4-16(5-9-19)17-6-10-21(11-7-17)30(27,28)15-18(22(25)26)13-29-14-20-3-1-2-12-24-20/h1-12,18H,13-15H2,(H,25,26)
InChIKeyYSRRLYVMEJWVKH-UHFFFAOYSA-N
XLogP4.81
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid (CID 23505559) is 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid is O=C(O)C(CSCc1ccccn1)CS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid?
The InChIKey is YSRRLYVMEJWVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4S2/c23-19-8-4-16(5-9-19)17-6-10-21(11-7-17)30(27,28)15-18(22(25)26)13-29-14-20-3-1-2-12-24-20/h1-12,18H,13-15H2,(H,25,26).
What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid?
2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid has a molecular weight of 461.99 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 23505559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).