2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid

C₁₃H₁₇NO₄S — CID 79263866

About 2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid

2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid (PubChem CID 79263866) has the molecular formula C₁₃H₁₇NO₄S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid.

Molecular Properties

• Compound Name: 2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid
• PubChem CID: 79263866
• Molecular Formula: C₁₃H₁₇NO₄S
• Molecular Weight: 283.35 g/mol
• Exact Mass: 283.09
• IUPAC Name: 2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid
• SMILES: C=CCN(CC(=O)O)c1ccccc1S(=O)(=O)CC
• InChI: InChI=1S/C13H17NO4S/c1-3-9-14(10-13(15)16)11-7-5-6-8-12(11)19(17,18)4-2/h3,5-8H,1,4,9-10H2,2H3,(H,15,16)
• InChIKey: CQRGOMFVWILMJR-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	283.35
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid?

The IUPAC name of 2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid (CID 79263866) is 2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid.

What is the SMILES notation for 2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid?

The canonical SMILES for 2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid is C=CCN(CC(=O)O)c1ccccc1S(=O)(=O)CC.

What is the InChIKey of 2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid?

The InChIKey is CQRGOMFVWILMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-9-14(10-13(15)16)11-7-5-6-8-12(11)19(17,18)4-2/h3,5-8H,1,4,9-10H2,2H3,(H,15,16).

What are the key properties of 2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid?

2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid has a molecular weight of 283.35 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid is sourced from PubChem (CID 79263866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 79263866 — identifiers, structure, computed properties (public domain)

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