2-[4-[3-[(2,3-dimethylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid

C24H23NO5S — CID 515160

IUPAC2-[4-[3-[(2,3-dimethylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid
SMILESCc1cccc(CNC(=O)c2cccc(-c3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c1C
InChIInChI=1S/C24H23NO5S/c1-16-5-3-8-21(17(16)2)14-25-24(28)20-7-4-6-19(13-20)18-9-11-22(12-10-18)31(29,30)15-23(26)27/h3-13H,14-15H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyCLPXFLZILPINBV-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.76
Rot. Bonds7

About 2-[4-[3-[(2,3-dimethylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid

2-[4-[3-[(2,3-dimethylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid (PubChem CID 515160) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[4-[3-[(2,3-dimethylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[3-[(2,3-dimethylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid
PubChem CID515160
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name2-[4-[3-[(2,3-dimethylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid
SMILESCc1cccc(CNC(=O)c2cccc(-c3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c1C
InChIInChI=1S/C24H23NO5S/c1-16-5-3-8-21(17(16)2)14-25-24(28)20-7-4-6-19(13-20)18-9-11-22(12-10-18)31(29,30)15-23(26)27/h3-13H,14-15H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyCLPXFLZILPINBV-UHFFFAOYSA-N
XLogP3.76
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2,3-dimethylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[3-[(2,3-dimethylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid (CID 515160) is 2-[4-[3-[(2,3-dimethylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[3-[(2,3-dimethylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[3-[(2,3-dimethylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid is Cc1cccc(CNC(=O)c2cccc(-c3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c1C.
What is the InChIKey of 2-[4-[3-[(2,3-dimethylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid?
The InChIKey is CLPXFLZILPINBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-16-5-3-8-21(17(16)2)14-25-24(28)20-7-4-6-19(13-20)18-9-11-22(12-10-18)31(29,30)15-23(26)27/h3-13H,14-15H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 2-[4-[3-[(2,3-dimethylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid?
2-[4-[3-[(2,3-dimethylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid has a molecular weight of 437.52 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2,3-dimethylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 515160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).