2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid

C19H23NO5S — CID 50895151

IUPAC2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid
SMILESCCCOc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H23NO5S/c1-4-13-25-17-9-7-16(8-10-17)20(15(3)19(21)22)26(23,24)18-11-5-14(2)6-12-18/h5-12,15H,4,13H2,1-3H3,(H,21,22)
InChIKeyNHRICZQIHWBDQK-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.45
Rot. Bonds8

About 2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid

2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid (PubChem CID 50895151) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid.

Molecular Properties

Compound Name2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid
PubChem CID50895151
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid
SMILESCCCOc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H23NO5S/c1-4-13-25-17-9-7-16(8-10-17)20(15(3)19(21)22)26(23,24)18-11-5-14(2)6-12-18/h5-12,15H,4,13H2,1-3H3,(H,21,22)
InChIKeyNHRICZQIHWBDQK-UHFFFAOYSA-N
XLogP3.45
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891410
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892780
2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride
CID 50894626
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891983
2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid
CID 50891444
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50891411
5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid
CID 50894699
2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50895535
(E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide
CID 19212224
4-methyl-N-[(2R)-1-oxo-1-phenylpropan-2-yl]-N-phenylbenzenesulfonamide
CID 92534233
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50892781
2-[methyl-[2-(4-propoxyphenoxy)ethyl]amino]propanoic acid;hydrochloride
CID 119913696

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid?
The IUPAC name of 2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid (CID 50895151) is 2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid.
What is the SMILES notation for 2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid?
The canonical SMILES for 2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid is CCCOc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid?
The InChIKey is NHRICZQIHWBDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-4-13-25-17-9-7-16(8-10-17)20(15(3)19(21)22)26(23,24)18-11-5-14(2)6-12-18/h5-12,15H,4,13H2,1-3H3,(H,21,22).
What are the key properties of 2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid?
2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid has a molecular weight of 377.46 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid is sourced from PubChem (CID 50895151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).