2,6-diamino-2-(2-methylphenyl)sulfonylhexanoic acid

C13H20N2O4S — CID 174493821

IUPAC2,6-diamino-2-(2-methylphenyl)sulfonylhexanoic acid
SMILESCc1ccccc1S(=O)(=O)C(N)(CCCCN)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-10-6-2-3-7-11(10)20(18,19)13(15,12(16)17)8-4-5-9-14/h2-3,6-7H,4-5,8-9,14-15H2,1H3,(H,16,17)
InChIKeyZCSURGVZORICJE-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.64
Rot. Bonds7

About 2,6-diamino-2-(2-methylphenyl)sulfonylhexanoic acid

2,6-diamino-2-(2-methylphenyl)sulfonylhexanoic acid (PubChem CID 174493821) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2,6-diamino-2-(2-methylphenyl)sulfonylhexanoic acid.

Molecular Properties

Compound Name2,6-diamino-2-(2-methylphenyl)sulfonylhexanoic acid
PubChem CID174493821
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2,6-diamino-2-(2-methylphenyl)sulfonylhexanoic acid
SMILESCc1ccccc1S(=O)(=O)C(N)(CCCCN)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-10-6-2-3-7-11(10)20(18,19)13(15,12(16)17)8-4-5-9-14/h2-3,6-7H,4-5,8-9,14-15H2,1H3,(H,16,17)
InChIKeyZCSURGVZORICJE-UHFFFAOYSA-N
XLogP0.64
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2,6-diamino-2-(2-methylphenyl)sulfonylhexanoic acid?
The IUPAC name of 2,6-diamino-2-(2-methylphenyl)sulfonylhexanoic acid (CID 174493821) is 2,6-diamino-2-(2-methylphenyl)sulfonylhexanoic acid.
What is the SMILES notation for 2,6-diamino-2-(2-methylphenyl)sulfonylhexanoic acid?
The canonical SMILES for 2,6-diamino-2-(2-methylphenyl)sulfonylhexanoic acid is Cc1ccccc1S(=O)(=O)C(N)(CCCCN)C(=O)O.
What is the InChIKey of 2,6-diamino-2-(2-methylphenyl)sulfonylhexanoic acid?
The InChIKey is ZCSURGVZORICJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10-6-2-3-7-11(10)20(18,19)13(15,12(16)17)8-4-5-9-14/h2-3,6-7H,4-5,8-9,14-15H2,1H3,(H,16,17).
What are the key properties of 2,6-diamino-2-(2-methylphenyl)sulfonylhexanoic acid?
2,6-diamino-2-(2-methylphenyl)sulfonylhexanoic acid has a molecular weight of 300.38 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-2-(2-methylphenyl)sulfonylhexanoic acid is sourced from PubChem (CID 174493821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).