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

C23H23NO5S — CID 118910680

IUPAC2-[4-[[3-(4-methoxy-2-methylphenyl)phenyl]methylamino]phenyl]sulfonylacetic acid
SMILESCOc1ccc(-c2cccc(CNc3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c(C)c1
InChIInChI=1S/C23H23NO5S/c1-16-12-20(29-2)8-11-22(16)18-5-3-4-17(13-18)14-24-19-6-9-21(10-7-19)30(27,28)15-23(25)26/h3-13,24H,14-15H2,1-2H3,(H,25,26)
InChIKeyWSQYZBUEHMHMMV-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.14
Rot. Bonds8

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

2-[4-[[3-(4-methoxy-2-methylphenyl)phenyl]methylamino]phenyl]sulfonylacetic acid (PubChem CID 118910680) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[4-[[3-(4-methoxy-2-methylphenyl)phenyl]methylamino]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[[3-(4-methoxy-2-methylphenyl)phenyl]methylamino]phenyl]sulfonylacetic acid
PubChem CID118910680
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name2-[4-[[3-(4-methoxy-2-methylphenyl)phenyl]methylamino]phenyl]sulfonylacetic acid
SMILESCOc1ccc(-c2cccc(CNc3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c(C)c1
InChIInChI=1S/C23H23NO5S/c1-16-12-20(29-2)8-11-22(16)18-5-3-4-17(13-18)14-24-19-6-9-21(10-7-19)30(27,28)15-23(25)26/h3-13,24H,14-15H2,1-2H3,(H,25,26)
InChIKeyWSQYZBUEHMHMMV-UHFFFAOYSA-N
XLogP4.14
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 146858443
2-[4-[(2-methoxy-3-phenylphenyl)methylamino]phenyl]sulfonylacetic acid
CID 118910730
N-[[3-(4-methoxy-2-methylphenyl)phenyl]methyl]propan-1-amine
CID 61034428
2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid
CID 155550483
methyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate
CID 118910720
N-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid
CID 17367859
N-[(3-methoxyphenyl)methyl]-4-methylaniline
CID 23255337
2-[(3-methoxyphenyl)methylsulfamoyl]acetic acid
CID 43361997
2-(benzenesulfonyl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 3543556
2-[4-[[3-(2,3-dimethylphenyl)phenyl]methylamino]phenyl]sulfanylacetic acid
CID 145025084
3-[(4-ethylsulfonylanilino)methyl]phenol
CID 43689674
4-(2-methoxyethoxy)-N-[(3-methoxyphenyl)methyl]aniline
CID 43734134

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-methoxy-2-methylphenyl)phenyl]methylamino]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[[3-(4-methoxy-2-methylphenyl)phenyl]methylamino]phenyl]sulfonylacetic acid (CID 118910680) is 2-[4-[[3-(4-methoxy-2-methylphenyl)phenyl]methylamino]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[[3-(4-methoxy-2-methylphenyl)phenyl]methylamino]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[[3-(4-methoxy-2-methylphenyl)phenyl]methylamino]phenyl]sulfonylacetic acid is COc1ccc(-c2cccc(CNc3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c(C)c1.
What is the InChIKey of 2-[4-[[3-(4-methoxy-2-methylphenyl)phenyl]methylamino]phenyl]sulfonylacetic acid?
The InChIKey is WSQYZBUEHMHMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-16-12-20(29-2)8-11-22(16)18-5-3-4-17(13-18)14-24-19-6-9-21(10-7-19)30(27,28)15-23(25)26/h3-13,24H,14-15H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[[3-(4-methoxy-2-methylphenyl)phenyl]methylamino]phenyl]sulfonylacetic acid?
2-[4-[[3-(4-methoxy-2-methylphenyl)phenyl]methylamino]phenyl]sulfonylacetic acid has a molecular weight of 425.51 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-methoxy-2-methylphenyl)phenyl]methylamino]phenyl]sulfonylacetic acid is sourced from PubChem (CID 118910680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).