2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid

C11H15NO5S — CID 79456829

IUPAC2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid
SMILESCc1cccc(S(=O)(=O)NCCOCC(=O)O)c1
InChIInChI=1S/C11H15NO5S/c1-9-3-2-4-10(7-9)18(15,16)12-5-6-17-8-11(13)14/h2-4,7,12H,5-6,8H2,1H3,(H,13,14)
InChIKeyTVXLQTFGLNLHGR-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.37
Rot. Bonds7

About 2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid

2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid (PubChem CID 79456829) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid
PubChem CID79456829
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid
SMILESCc1cccc(S(=O)(=O)NCCOCC(=O)O)c1
InChIInChI=1S/C11H15NO5S/c1-9-3-2-4-10(7-9)18(15,16)12-5-6-17-8-11(13)14/h2-4,7,12H,5-6,8H2,1H3,(H,13,14)
InChIKeyTVXLQTFGLNLHGR-UHFFFAOYSA-N
XLogP0.37
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide
CID 114295997
2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79457362
2-[2-[(4-methoxy-3-methylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79456556
2-[2-[(4-fluorophenyl)sulfonylamino]ethoxy]acetic acid
CID 79457001
ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate
CID 60643076
2-[2-[(4-acetamidophenyl)sulfonylamino]ethoxy]acetic acid
CID 79469314
2-[2-(benzenesulfonamido)ethoxy]acetamide
CID 103766575
N-(2-aminoethyl)-3-methylbenzenesulfonamide;hydrochloride
CID 119960152
3-methyl-N-(2-oxopropyl)benzenesulfonamide
CID 64994475
3-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 81265088
2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid
CID 79469714
N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide
CID 106158703

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid (CID 79456829) is 2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid is Cc1cccc(S(=O)(=O)NCCOCC(=O)O)c1.
What is the InChIKey of 2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid?
The InChIKey is TVXLQTFGLNLHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-9-3-2-4-10(7-9)18(15,16)12-5-6-17-8-11(13)14/h2-4,7,12H,5-6,8H2,1H3,(H,13,14).
What are the key properties of 2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid?
2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid has a molecular weight of 273.31 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid is sourced from PubChem (CID 79456829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).