2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid

C17H19NO5S — CID 50891410

IUPAC2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
SMILESCOc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H19NO5S/c1-12-4-10-16(11-5-12)24(21,22)18(13(2)17(19)20)14-6-8-15(23-3)9-7-14/h4-11,13H,1-3H3,(H,19,20)
InChIKeyIUTAMTWHILNZSF-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.67
Rot. Bonds6

About 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid

2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid (PubChem CID 50891410) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
PubChem CID50891410
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
SMILESCOc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H19NO5S/c1-12-4-10-16(11-5-12)24(21,22)18(13(2)17(19)20)14-6-8-15(23-3)9-7-14/h4-11,13H,1-3H3,(H,19,20)
InChIKeyIUTAMTWHILNZSF-UHFFFAOYSA-N
XLogP2.67
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid
CID 50891444
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50891411
2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid
CID 50895151
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892780
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891983
N-[1-(4-methoxyphenyl)ethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 42841654
2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid
CID 160847925
2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50895535
5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid
CID 50894699
4-fluoro-N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-(4-methylphenyl)benzenesulfonamide
CID 93207194
4-methyl-N-[(2R)-1-oxo-1-phenylpropan-2-yl]-N-phenylbenzenesulfonamide
CID 92534233
2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891369

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid (CID 50891410) is 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid is COc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
The InChIKey is IUTAMTWHILNZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-12-4-10-16(11-5-12)24(21,22)18(13(2)17(19)20)14-6-8-15(23-3)9-7-14/h4-11,13H,1-3H3,(H,19,20).
What are the key properties of 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid has a molecular weight of 349.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 50891410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).