2-[[3-(dichloroamino)-3-methylbutanoyl]amino]ethanesulfonic acid

C7H14Cl2N2O4S — CID 45272284

IUPAC2-[[3-(dichloroamino)-3-methylbutanoyl]amino]ethanesulfonic acid
SMILESCC(C)(CC(=O)NCCS(=O)(=O)O)N(Cl)Cl
InChIInChI=1S/C7H14Cl2N2O4S/c1-7(2,11(8)9)5-6(12)10-3-4-16(13,14)15/h3-5H2,1-2H3,(H,10,12)(H,13,14,15)
InChIKeyYMOSSXNHKFPSDC-UHFFFAOYSA-N
MW293.17 g/mol
LogP0.77
Rot. Bonds6

About 2-[[3-(dichloroamino)-3-methylbutanoyl]amino]ethanesulfonic acid

2-[[3-(dichloroamino)-3-methylbutanoyl]amino]ethanesulfonic acid (PubChem CID 45272284) has the molecular formula C7H14Cl2N2O4S and a molecular weight of 293.17 g/mol. Its IUPAC name is 2-[[3-(dichloroamino)-3-methylbutanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[3-(dichloroamino)-3-methylbutanoyl]amino]ethanesulfonic acid
PubChem CID45272284
Molecular FormulaC7H14Cl2N2O4S
Molecular Weight293.17 g/mol
Exact Mass292.01
IUPAC Name2-[[3-(dichloroamino)-3-methylbutanoyl]amino]ethanesulfonic acid
SMILESCC(C)(CC(=O)NCCS(=O)(=O)O)N(Cl)Cl
InChIInChI=1S/C7H14Cl2N2O4S/c1-7(2,11(8)9)5-6(12)10-3-4-16(13,14)15/h3-5H2,1-2H3,(H,10,12)(H,13,14,15)
InChIKeyYMOSSXNHKFPSDC-UHFFFAOYSA-N
XLogP0.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dichloroamino)-3-methylbutanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[3-(dichloroamino)-3-methylbutanoyl]amino]ethanesulfonic acid (CID 45272284) is 2-[[3-(dichloroamino)-3-methylbutanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[3-(dichloroamino)-3-methylbutanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[3-(dichloroamino)-3-methylbutanoyl]amino]ethanesulfonic acid is CC(C)(CC(=O)NCCS(=O)(=O)O)N(Cl)Cl.
What is the InChIKey of 2-[[3-(dichloroamino)-3-methylbutanoyl]amino]ethanesulfonic acid?
The InChIKey is YMOSSXNHKFPSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14Cl2N2O4S/c1-7(2,11(8)9)5-6(12)10-3-4-16(13,14)15/h3-5H2,1-2H3,(H,10,12)(H,13,14,15).
What are the key properties of 2-[[3-(dichloroamino)-3-methylbutanoyl]amino]ethanesulfonic acid?
2-[[3-(dichloroamino)-3-methylbutanoyl]amino]ethanesulfonic acid has a molecular weight of 293.17 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dichloroamino)-3-methylbutanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 45272284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).