3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid

C16H17NO5S — CID 50891113

IUPAC3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid
SMILESCOc1ccccc1N(CCC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO5S/c1-22-15-10-6-5-9-14(15)17(12-11-16(18)19)23(20,21)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeyKVEJCGXZIZGKNY-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.37
Rot. Bonds7

About 3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid

3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid (PubChem CID 50891113) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid
PubChem CID50891113
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid
SMILESCOc1ccccc1N(CCC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO5S/c1-22-15-10-6-5-9-14(15)17(12-11-16(18)19)23(20,21)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeyKVEJCGXZIZGKNY-UHFFFAOYSA-N
XLogP2.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891591
2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid
CID 50894689
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
2-(N-(4-chlorophenyl)sulfonyl-2-methoxyanilino)acetic acid
CID 28590028
3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
CID 50891386
3-(2-methoxy-N-propan-2-ylanilino)propanoic acid
CID 82318620
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(2-methylpropyl)acetamide
CID 3139097
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 1336294
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-methylacetamide
CID 1310802
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-butylacetamide
CID 126143488
methyl 5-[[N-(benzenesulfonyl)-2-methoxyanilino]methyl]furan-2-carboxylate
CID 2671799
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(2,6-diethylphenyl)acetamide
CID 2671816

Frequently Asked Questions

What is the IUPAC name of 3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid?
The IUPAC name of 3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid (CID 50891113) is 3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid.
What is the SMILES notation for 3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid?
The canonical SMILES for 3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid is COc1ccccc1N(CCC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid?
The InChIKey is KVEJCGXZIZGKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-22-15-10-6-5-9-14(15)17(12-11-16(18)19)23(20,21)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,18,19).
What are the key properties of 3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid?
3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid has a molecular weight of 335.38 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid is sourced from PubChem (CID 50891113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).