2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid

C18H21NO5S — CID 16775125

IUPAC2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(C)C(=O)O)cc2)cc1C
InChIInChI=1S/C18H21NO5S/c1-12-5-10-17(11-13(12)2)25(22,23)19(4)15-6-8-16(9-7-15)24-14(3)18(20)21/h5-11,14H,1-4H3,(H,20,21)
InChIKeyFEZKJLVVIYKZOW-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.98
Rot. Bonds6

About 2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid

2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid (PubChem CID 16775125) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid
PubChem CID16775125
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(C)C(=O)O)cc2)cc1C
InChIInChI=1S/C18H21NO5S/c1-12-5-10-17(11-13(12)2)25(22,23)19(4)15-6-8-16(9-7-15)24-14(3)18(20)21/h5-11,14H,1-4H3,(H,20,21)
InChIKeyFEZKJLVVIYKZOW-UHFFFAOYSA-N
XLogP2.98
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate
CID 16550953
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide
CID 17490574
N-(4-aminophenyl)-N,3,4-trimethylbenzenesulfonamide
CID 28941396
2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2,4,6-trimethylphenyl)propanamide
CID 42988169
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate
CID 71904195
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate
CID 7923671
(2R)-N-(3,4-dimethylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100576280
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4813581
[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate
CID 71904341
N-(3,4-dichlorophenyl)-1-[2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoyl]piperidine-2-carboxamide
CID 166348289
N-cycloheptyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]propanamide
CID 17427987
2-(3-hydroxy-4-methylphenoxy)propanoic acid
CID 90064680

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid (CID 16775125) is 2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid is Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(C)C(=O)O)cc2)cc1C.
What is the InChIKey of 2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid?
The InChIKey is FEZKJLVVIYKZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12-5-10-17(11-13(12)2)25(22,23)19(4)15-6-8-16(9-7-15)24-14(3)18(20)21/h5-11,14H,1-4H3,(H,20,21).
What are the key properties of 2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid?
2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid has a molecular weight of 363.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid is sourced from PubChem (CID 16775125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).