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

C13H17NO4S — CID 79263866

IUPAC2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid
SMILESC=CCN(CC(=O)O)c1ccccc1S(=O)(=O)CC
InChIInChI=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)
InChIKeyCQRGOMFVWILMJR-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.56
Rot. Bonds7

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 Name2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid
PubChem CID79263866
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid
SMILESC=CCN(CC(=O)O)c1ccccc1S(=O)(=O)CC
InChIInChI=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)
InChIKeyCQRGOMFVWILMJR-UHFFFAOYSA-N
XLogP1.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).