1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylazetidine-2-carboxylic acid

C22H18ClNO4S — CID 23381609

IUPAC1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylazetidine-2-carboxylic acid
SMILESO=C(O)C1C(c2ccccc2)CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18ClNO4S/c23-18-10-6-15(7-11-18)16-8-12-19(13-9-16)29(27,28)24-14-20(21(24)22(25)26)17-4-2-1-3-5-17/h1-13,20-21H,14H2,(H,25,26)
InChIKeyKXWWJKBTSWQCEU-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.25
Rot. Bonds5

About 1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylazetidine-2-carboxylic acid

1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylazetidine-2-carboxylic acid (PubChem CID 23381609) has the molecular formula C22H18ClNO4S and a molecular weight of 427.91 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylazetidine-2-carboxylic acid
PubChem CID23381609
Molecular FormulaC22H18ClNO4S
Molecular Weight427.91 g/mol
Exact Mass427.06
IUPAC Name1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylazetidine-2-carboxylic acid
SMILESO=C(O)C1C(c2ccccc2)CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18ClNO4S/c23-18-10-6-15(7-11-18)16-8-12-19(13-9-16)29(27,28)24-14-20(21(24)22(25)26)17-4-2-1-3-5-17/h1-13,20-21H,14H2,(H,25,26)
InChIKeyKXWWJKBTSWQCEU-UHFFFAOYSA-N
XLogP4.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylazetidine-2-carboxylic acid?
The IUPAC name of 1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylazetidine-2-carboxylic acid (CID 23381609) is 1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylazetidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylazetidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylazetidine-2-carboxylic acid is O=C(O)C1C(c2ccccc2)CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylazetidine-2-carboxylic acid?
The InChIKey is KXWWJKBTSWQCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4S/c23-18-10-6-15(7-11-18)16-8-12-19(13-9-16)29(27,28)24-14-20(21(24)22(25)26)17-4-2-1-3-5-17/h1-13,20-21H,14H2,(H,25,26).
What are the key properties of 1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylazetidine-2-carboxylic acid?
1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylazetidine-2-carboxylic acid has a molecular weight of 427.91 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylazetidine-2-carboxylic acid is sourced from PubChem (CID 23381609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).