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

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

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Related Compounds

[5-(4-Chloro-benzenesulfonylamino)-1-(3-pyridin-3-yl-propyl)-pentylsulfanyl]-acetic acid
CID 11754506
US10266493, Example 2EEE
CID 54765669
US10266493, Example 2O
CID 54767401
5-Chloro-6'-methyl-3-(4-(methylsulfonyl)phenyl)-2,3'-bipyridine 4-methylbenzenesulfonate
CID 53447335
3-[4-[1-(4-Chlorophenyl)sulfonyl-7-pyridin-3-ylheptan-3-yl]phenyl]propanoic acid
CID 9913888
3-[4-[1-(4-Chlorophenyl)sulfonyl-6-pyridin-3-ylhexan-3-yl]phenyl]propanoic acid
CID 44213410
3-[4-[1-(4-Chlorophenyl)sulfonyl-8-pyridin-3-yloctan-3-yl]phenyl]propanoic acid
CID 44213411
2-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
CID 10201705
3-[5-Chloro-4-[(2,5-difluorophenyl)(4-trifluoromethylphenylsulfonyl)methyl]pyridin-2-yl]propionic acid
CID 23114555
(E)-3-[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]prop-2-enoic acid
CID 23114599
(E)-3-[6-[(4-Chlorophenylsulfonyl)(2,5-difluorophenyl)methyl]pyridin-3-yl]acrylic acid
CID 23114614
methyl (E)-3-[6-[(4-chlorophenylsulfonyl)(2,5-difluorophenyl)methyl]pyridin-3-yl]acrylate
CID 23114645

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).