2-[benzenesulfonyl(3-methoxypropyl)amino]acetic acid

C12H17NO5S — CID 2128688

IUPAC2-[benzenesulfonyl(3-methoxypropyl)amino]acetic acid
SMILESCOCCCN(CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17NO5S/c1-18-9-5-8-13(10-12(14)15)19(16,17)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,14,15)
InChIKeyHBOIHQNTYIUZCS-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.80
Rot. Bonds8

About 2-[benzenesulfonyl(3-methoxypropyl)amino]acetic acid

2-[benzenesulfonyl(3-methoxypropyl)amino]acetic acid (PubChem CID 2128688) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[benzenesulfonyl(3-methoxypropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl(3-methoxypropyl)amino]acetic acid
PubChem CID2128688
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-[benzenesulfonyl(3-methoxypropyl)amino]acetic acid
SMILESCOCCCN(CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17NO5S/c1-18-9-5-8-13(10-12(14)15)19(16,17)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,14,15)
InChIKeyHBOIHQNTYIUZCS-UHFFFAOYSA-N
XLogP0.80
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(3-methoxypropyl)amino]acetic acid?
The IUPAC name of 2-[benzenesulfonyl(3-methoxypropyl)amino]acetic acid (CID 2128688) is 2-[benzenesulfonyl(3-methoxypropyl)amino]acetic acid.
What is the SMILES notation for 2-[benzenesulfonyl(3-methoxypropyl)amino]acetic acid?
The canonical SMILES for 2-[benzenesulfonyl(3-methoxypropyl)amino]acetic acid is COCCCN(CC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(3-methoxypropyl)amino]acetic acid?
The InChIKey is HBOIHQNTYIUZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-18-9-5-8-13(10-12(14)15)19(16,17)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,14,15).
What are the key properties of 2-[benzenesulfonyl(3-methoxypropyl)amino]acetic acid?
2-[benzenesulfonyl(3-methoxypropyl)amino]acetic acid has a molecular weight of 287.34 g/mol, XLogP of 0.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(3-methoxypropyl)amino]acetic acid is sourced from PubChem (CID 2128688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).