2-[octylsulfonyl(propyl)amino]acetic acid

C13H27NO4S — CID 18993904

IUPAC2-[octylsulfonyl(propyl)amino]acetic acid
SMILESCCCCCCCCS(=O)(=O)N(CCC)CC(=O)O
InChIInChI=1S/C13H27NO4S/c1-3-5-6-7-8-9-11-19(17,18)14(10-4-2)12-13(15)16/h3-12H2,1-2H3,(H,15,16)
InChIKeyNYVSWPHBUXQXBO-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.47
Rot. Bonds12

About 2-[octylsulfonyl(propyl)amino]acetic acid

2-[octylsulfonyl(propyl)amino]acetic acid (PubChem CID 18993904) has the molecular formula C13H27NO4S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-[octylsulfonyl(propyl)amino]acetic acid.

Molecular Properties

Compound Name2-[octylsulfonyl(propyl)amino]acetic acid
PubChem CID18993904
Molecular FormulaC13H27NO4S
Molecular Weight293.43 g/mol
Exact Mass293.17
IUPAC Name2-[octylsulfonyl(propyl)amino]acetic acid
SMILESCCCCCCCCS(=O)(=O)N(CCC)CC(=O)O
InChIInChI=1S/C13H27NO4S/c1-3-5-6-7-8-9-11-19(17,18)14(10-4-2)12-13(15)16/h3-12H2,1-2H3,(H,15,16)
InChIKeyNYVSWPHBUXQXBO-UHFFFAOYSA-N
XLogP2.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[octylsulfonyl(propyl)amino]acetic acid?
The IUPAC name of 2-[octylsulfonyl(propyl)amino]acetic acid (CID 18993904) is 2-[octylsulfonyl(propyl)amino]acetic acid.
What is the SMILES notation for 2-[octylsulfonyl(propyl)amino]acetic acid?
The canonical SMILES for 2-[octylsulfonyl(propyl)amino]acetic acid is CCCCCCCCS(=O)(=O)N(CCC)CC(=O)O.
What is the InChIKey of 2-[octylsulfonyl(propyl)amino]acetic acid?
The InChIKey is NYVSWPHBUXQXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4S/c1-3-5-6-7-8-9-11-19(17,18)14(10-4-2)12-13(15)16/h3-12H2,1-2H3,(H,15,16).
What are the key properties of 2-[octylsulfonyl(propyl)amino]acetic acid?
2-[octylsulfonyl(propyl)amino]acetic acid has a molecular weight of 293.43 g/mol, XLogP of 2.47, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[octylsulfonyl(propyl)amino]acetic acid is sourced from PubChem (CID 18993904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).