2-[4-[N-methyl-3-(3-methylphenyl)anilino]phenyl]sulfonylacetic acid

C22H21NO4S — CID 129307999

IUPAC2-[4-[N-methyl-3-(3-methylphenyl)anilino]phenyl]sulfonylacetic acid
SMILESCc1cccc(-c2cccc(N(C)c3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c1
InChIInChI=1S/C22H21NO4S/c1-16-5-3-6-17(13-16)18-7-4-8-20(14-18)23(2)19-9-11-21(12-10-19)28(26,27)15-22(24)25/h3-14H,15H2,1-2H3,(H,24,25)
InChIKeyMNCOTEWMSDQPIZ-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.29
Rot. Bonds6

About 2-[4-[N-methyl-3-(3-methylphenyl)anilino]phenyl]sulfonylacetic acid

2-[4-[N-methyl-3-(3-methylphenyl)anilino]phenyl]sulfonylacetic acid (PubChem CID 129307999) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[4-[N-methyl-3-(3-methylphenyl)anilino]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[N-methyl-3-(3-methylphenyl)anilino]phenyl]sulfonylacetic acid
PubChem CID129307999
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name2-[4-[N-methyl-3-(3-methylphenyl)anilino]phenyl]sulfonylacetic acid
SMILESCc1cccc(-c2cccc(N(C)c3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c1
InChIInChI=1S/C22H21NO4S/c1-16-5-3-6-17(13-16)18-7-4-8-20(14-18)23(2)19-9-11-21(12-10-19)28(26,27)15-22(24)25/h3-14H,15H2,1-2H3,(H,24,25)
InChIKeyMNCOTEWMSDQPIZ-UHFFFAOYSA-N
XLogP4.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-methyl-3-(3-methylphenyl)anilino]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[N-methyl-3-(3-methylphenyl)anilino]phenyl]sulfonylacetic acid (CID 129307999) is 2-[4-[N-methyl-3-(3-methylphenyl)anilino]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[N-methyl-3-(3-methylphenyl)anilino]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[N-methyl-3-(3-methylphenyl)anilino]phenyl]sulfonylacetic acid is Cc1cccc(-c2cccc(N(C)c3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c1.
What is the InChIKey of 2-[4-[N-methyl-3-(3-methylphenyl)anilino]phenyl]sulfonylacetic acid?
The InChIKey is MNCOTEWMSDQPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-16-5-3-6-17(13-16)18-7-4-8-20(14-18)23(2)19-9-11-21(12-10-19)28(26,27)15-22(24)25/h3-14H,15H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-[N-methyl-3-(3-methylphenyl)anilino]phenyl]sulfonylacetic acid?
2-[4-[N-methyl-3-(3-methylphenyl)anilino]phenyl]sulfonylacetic acid has a molecular weight of 395.48 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-methyl-3-(3-methylphenyl)anilino]phenyl]sulfonylacetic acid is sourced from PubChem (CID 129307999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).