2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid

C17H17NO5S — CID 50894797

IUPAC2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid
SMILESC=CCOc1cccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H17NO5S/c1-2-11-23-15-8-6-7-14(12-15)18(13-17(19)20)24(21,22)16-9-4-3-5-10-16/h2-10,12H,1,11,13H2,(H,19,20)
InChIKeyIYRFEYKDLCQOFX-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.53
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid

2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid (PubChem CID 50894797) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid
PubChem CID50894797
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid
SMILESC=CCOc1cccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H17NO5S/c1-2-11-23-15-8-6-7-14(12-15)18(13-17(19)20)24(21,22)16-9-4-3-5-10-16/h2-10,12H,1,11,13H2,(H,19,20)
InChIKeyIYRFEYKDLCQOFX-UHFFFAOYSA-N
XLogP2.53
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid
CID 50894463
2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride
CID 50894360
2-(N-(4-fluorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide
CID 50894708
3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid
CID 50894770
methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
CID 50894425
4-fluoro-N-(2-hydrazinyl-2-oxoethyl)-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
CID 50894740
2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide
CID 50894530
2-(3-ethoxy-N-naphthalen-2-ylsulfonylanilino)acetic acid
CID 100535124
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-prop-2-enylacetamide
CID 2274017
2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid
CID 54481093
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 3417997
propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
CID 50894532

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid (CID 50894797) is 2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid is C=CCOc1cccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid?
The InChIKey is IYRFEYKDLCQOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-2-11-23-15-8-6-7-14(12-15)18(13-17(19)20)24(21,22)16-9-4-3-5-10-16/h2-10,12H,1,11,13H2,(H,19,20).
What are the key properties of 2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid?
2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid has a molecular weight of 347.39 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid is sourced from PubChem (CID 50894797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).