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

C8H16Cl2N2O4S — CID 45268019

IUPAC2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)C(=O)CC(C)(C)N(Cl)Cl
InChIInChI=1S/C8H16Cl2N2O4S/c1-8(2,12(9)10)6-7(13)11(3)4-5-17(14,15)16/h4-6H2,1-3H3,(H,14,15,16)
InChIKeyBSNXHOQCSCAXGD-UHFFFAOYSA-N
MW307.20 g/mol
LogP1.11
Rot. Bonds6

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

2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethanesulfonic acid (PubChem CID 45268019) has the molecular formula C8H16Cl2N2O4S and a molecular weight of 307.20 g/mol. Its IUPAC name is 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethanesulfonic acid
PubChem CID45268019
Molecular FormulaC8H16Cl2N2O4S
Molecular Weight307.20 g/mol
Exact Mass306.02
IUPAC Name2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)C(=O)CC(C)(C)N(Cl)Cl
InChIInChI=1S/C8H16Cl2N2O4S/c1-8(2,12(9)10)6-7(13)11(3)4-5-17(14,15)16/h4-6H2,1-3H3,(H,14,15,16)
InChIKeyBSNXHOQCSCAXGD-UHFFFAOYSA-N
XLogP1.11
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 51.11
H-Bond Donors ≤ 51
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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Related Compounds

2-[[3-(Dichloroamino)-3-methyl-1-oxobutyl]amino]ethanesulfonic acid
CID 45272284
3-[[2-(Dichloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid
CID 25055383
3-[Cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid;hydrochloride
CID 87704504

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethanesulfonic acid?
The IUPAC name of 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethanesulfonic acid (CID 45268019) is 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethanesulfonic acid is CN(CCS(=O)(=O)O)C(=O)CC(C)(C)N(Cl)Cl.
What is the InChIKey of 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethanesulfonic acid?
The InChIKey is BSNXHOQCSCAXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2N2O4S/c1-8(2,12(9)10)6-7(13)11(3)4-5-17(14,15)16/h4-6H2,1-3H3,(H,14,15,16).
What are the key properties of 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethanesulfonic acid?
2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethanesulfonic acid has a molecular weight of 307.20 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethanesulfonic acid is sourced from PubChem (CID 45268019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).