2-[2-(aminomethyl)-3-thiophen-2-ylsulfonylphenoxy]acetic acid

C13H13NO5S2 — CID 69480625

IUPAC2-[2-(aminomethyl)-3-thiophen-2-ylsulfonylphenoxy]acetic acid
SMILESNCc1c(OCC(=O)O)cccc1S(=O)(=O)c1cccs1
InChIInChI=1S/C13H13NO5S2/c14-7-9-10(19-8-12(15)16)3-1-4-11(9)21(17,18)13-5-2-6-20-13/h1-6H,7-8,14H2,(H,15,16)
InChIKeyZPEQXELLZMTDJZ-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.50
Rot. Bonds6

About 2-[2-(aminomethyl)-3-thiophen-2-ylsulfonylphenoxy]acetic acid

2-[2-(aminomethyl)-3-thiophen-2-ylsulfonylphenoxy]acetic acid (PubChem CID 69480625) has the molecular formula C13H13NO5S2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3-thiophen-2-ylsulfonylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3-thiophen-2-ylsulfonylphenoxy]acetic acid
PubChem CID69480625
Molecular FormulaC13H13NO5S2
Molecular Weight327.38 g/mol
Exact Mass327.02
IUPAC Name2-[2-(aminomethyl)-3-thiophen-2-ylsulfonylphenoxy]acetic acid
SMILESNCc1c(OCC(=O)O)cccc1S(=O)(=O)c1cccs1
InChIInChI=1S/C13H13NO5S2/c14-7-9-10(19-8-12(15)16)3-1-4-11(9)21(17,18)13-5-2-6-20-13/h1-6H,7-8,14H2,(H,15,16)
InChIKeyZPEQXELLZMTDJZ-UHFFFAOYSA-N
XLogP1.50
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chlorosulfonylphenoxy)acetic acid
CID 54560500
2-[2-(aminomethyl)phenoxy]acetic acid
CID 15103326
2-(2-ethylsulfonylphenoxy)acetic acid
CID 114335185
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-[3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenoxy]acetic acid
CID 139618989
2-[2-(thiophen-2-ylsulfonylamino)ethoxy]acetic acid
CID 79457092
3-amino-2-thiophen-2-ylsulfonylpropanoic acid
CID 64694450
2-[(2-thiophen-2-yl-1,3-benzothiazol-4-yl)oxy]acetic acid
CID 82190423
2-(2-amino-3-methylphenoxy)acetic acid
CID 61261601
CID 131854846
CID 131854846
2-(2,3-dichloro-4-thiophen-2-ylphenoxy)acetic acid
CID 70446965
2-(4-fluoro-2-sulfamoylphenoxy)acetic acid
CID 62103698

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3-thiophen-2-ylsulfonylphenoxy]acetic acid?
The IUPAC name of 2-[2-(aminomethyl)-3-thiophen-2-ylsulfonylphenoxy]acetic acid (CID 69480625) is 2-[2-(aminomethyl)-3-thiophen-2-ylsulfonylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-(aminomethyl)-3-thiophen-2-ylsulfonylphenoxy]acetic acid?
The canonical SMILES for 2-[2-(aminomethyl)-3-thiophen-2-ylsulfonylphenoxy]acetic acid is NCc1c(OCC(=O)O)cccc1S(=O)(=O)c1cccs1.
What is the InChIKey of 2-[2-(aminomethyl)-3-thiophen-2-ylsulfonylphenoxy]acetic acid?
The InChIKey is ZPEQXELLZMTDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S2/c14-7-9-10(19-8-12(15)16)3-1-4-11(9)21(17,18)13-5-2-6-20-13/h1-6H,7-8,14H2,(H,15,16).
What are the key properties of 2-[2-(aminomethyl)-3-thiophen-2-ylsulfonylphenoxy]acetic acid?
2-[2-(aminomethyl)-3-thiophen-2-ylsulfonylphenoxy]acetic acid has a molecular weight of 327.38 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3-thiophen-2-ylsulfonylphenoxy]acetic acid is sourced from PubChem (CID 69480625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).