2-[4-[N-methyl-3-(2,4,6-trimethylphenyl)anilino]phenyl]sulfonylacetic acid

C24H25NO4S — CID 129308031

IUPAC2-[4-[N-methyl-3-(2,4,6-trimethylphenyl)anilino]phenyl]sulfonylacetic acid
SMILESCc1cc(C)c(-c2cccc(N(C)c3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c(C)c1
InChIInChI=1S/C24H25NO4S/c1-16-12-17(2)24(18(3)13-16)19-6-5-7-21(14-19)25(4)20-8-10-22(11-9-20)30(28,29)15-23(26)27/h5-14H,15H2,1-4H3,(H,26,27)
InChIKeyBYKGRYFEBCXRQJ-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.91
Rot. Bonds6

About 2-[4-[N-methyl-3-(2,4,6-trimethylphenyl)anilino]phenyl]sulfonylacetic acid

2-[4-[N-methyl-3-(2,4,6-trimethylphenyl)anilino]phenyl]sulfonylacetic acid (PubChem CID 129308031) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is 2-[4-[N-methyl-3-(2,4,6-trimethylphenyl)anilino]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[N-methyl-3-(2,4,6-trimethylphenyl)anilino]phenyl]sulfonylacetic acid
PubChem CID129308031
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name2-[4-[N-methyl-3-(2,4,6-trimethylphenyl)anilino]phenyl]sulfonylacetic acid
SMILESCc1cc(C)c(-c2cccc(N(C)c3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c(C)c1
InChIInChI=1S/C24H25NO4S/c1-16-12-17(2)24(18(3)13-16)19-6-5-7-21(14-19)25(4)20-8-10-22(11-9-20)30(28,29)15-23(26)27/h5-14H,15H2,1-4H3,(H,26,27)
InChIKeyBYKGRYFEBCXRQJ-UHFFFAOYSA-N
XLogP4.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.91
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-(2,4,6-trimethylphenyl)anilino]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[N-methyl-3-(2,4,6-trimethylphenyl)anilino]phenyl]sulfonylacetic acid (CID 129308031) is 2-[4-[N-methyl-3-(2,4,6-trimethylphenyl)anilino]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[N-methyl-3-(2,4,6-trimethylphenyl)anilino]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[N-methyl-3-(2,4,6-trimethylphenyl)anilino]phenyl]sulfonylacetic acid is Cc1cc(C)c(-c2cccc(N(C)c3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c(C)c1.
What is the InChIKey of 2-[4-[N-methyl-3-(2,4,6-trimethylphenyl)anilino]phenyl]sulfonylacetic acid?
The InChIKey is BYKGRYFEBCXRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-16-12-17(2)24(18(3)13-16)19-6-5-7-21(14-19)25(4)20-8-10-22(11-9-20)30(28,29)15-23(26)27/h5-14H,15H2,1-4H3,(H,26,27).
What are the key properties of 2-[4-[N-methyl-3-(2,4,6-trimethylphenyl)anilino]phenyl]sulfonylacetic acid?
2-[4-[N-methyl-3-(2,4,6-trimethylphenyl)anilino]phenyl]sulfonylacetic acid has a molecular weight of 423.53 g/mol, XLogP of 4.91, 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-(2,4,6-trimethylphenyl)anilino]phenyl]sulfonylacetic acid is sourced from PubChem (CID 129308031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).