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

C23H21NO5S — CID 515162

IUPAC2-[4-[3-[(3-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid
SMILESCc1cccc(CNC(=O)c2cccc(-c3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c1
InChIInChI=1S/C23H21NO5S/c1-16-4-2-5-17(12-16)14-24-23(27)20-7-3-6-19(13-20)18-8-10-21(11-9-18)30(28,29)15-22(25)26/h2-13H,14-15H2,1H3,(H,24,27)(H,25,26)
InChIKeyJZSGKCNSPZBKTO-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.45
Rot. Bonds7

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

2-[4-[3-[(3-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid (PubChem CID 515162) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[4-[3-[(3-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[3-[(3-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid
PubChem CID515162
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name2-[4-[3-[(3-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid
SMILESCc1cccc(CNC(=O)c2cccc(-c3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c1
InChIInChI=1S/C23H21NO5S/c1-16-4-2-5-17(12-16)14-24-23(27)20-7-3-6-19(13-20)18-8-10-21(11-9-18)30(28,29)15-22(25)26/h2-13H,14-15H2,1H3,(H,24,27)(H,25,26)
InChIKeyJZSGKCNSPZBKTO-UHFFFAOYSA-N
XLogP3.45
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[3-[(3-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid (CID 515162) is 2-[4-[3-[(3-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[3-[(3-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[3-[(3-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid is Cc1cccc(CNC(=O)c2cccc(-c3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c1.
What is the InChIKey of 2-[4-[3-[(3-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid?
The InChIKey is JZSGKCNSPZBKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-16-4-2-5-17(12-16)14-24-23(27)20-7-3-6-19(13-20)18-8-10-21(11-9-18)30(28,29)15-22(25)26/h2-13H,14-15H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 2-[4-[3-[(3-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid?
2-[4-[3-[(3-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid has a molecular weight of 423.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 515162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).