3-[[2-(dichloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid

C7H14Cl2N2O4S — CID 25055381

IUPAC3-[[2-(dichloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid
SMILESCC(C)(CNC(=O)CCS(=O)(=O)O)N(Cl)Cl
InChIInChI=1S/C7H14Cl2N2O4S/c1-7(2,11(8)9)5-10-6(12)3-4-16(13,14)15/h3-5H2,1-2H3,(H,10,12)(H,13,14,15)
InChIKeyRDDKJUFGFWBALG-UHFFFAOYSA-N
MW293.17 g/mol
LogP0.77
Rot. Bonds6

About 3-[[2-(dichloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid

3-[[2-(dichloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid (PubChem CID 25055381) has the molecular formula C7H14Cl2N2O4S and a molecular weight of 293.17 g/mol. Its IUPAC name is 3-[[2-(dichloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-(dichloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid
PubChem CID25055381
Molecular FormulaC7H14Cl2N2O4S
Molecular Weight293.17 g/mol
Exact Mass292.01
IUPAC Name3-[[2-(dichloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid
SMILESCC(C)(CNC(=O)CCS(=O)(=O)O)N(Cl)Cl
InChIInChI=1S/C7H14Cl2N2O4S/c1-7(2,11(8)9)5-10-6(12)3-4-16(13,14)15/h3-5H2,1-2H3,(H,10,12)(H,13,14,15)
InChIKeyRDDKJUFGFWBALG-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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Related Compounds

2-(2-Aminopropanoylamino)ethanesulfonic acid
CID 9899097
2-[[3-(Dichloroamino)-3-methyl-1-oxobutyl]amino]ethanesulfonic acid
CID 45272284
Alanyl-taurine
CID 15929422
3-[(1-Amino-2-methyl-1-oxopropan-2-yl)amino]propane-1-sulfonic acid
CID 11976756
2-(2-Aminobutanoylamino)ethanesulfonic acid
CID 13932399
2-(2,2-Diaminopropanoylamino)ethanesulfonic acid
CID 19365654
2-(2,2-Diaminobutanoylamino)ethanesulfonic acid
CID 19365656
3-[[(2S)-2-aminopropanoyl]amino]propane-1-sulfonic acid
CID 25008462
3-[[(2R)-2-aminopropanoyl]amino]propane-1-sulfonic acid
CID 25008463
3-[[2-(Chloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid
CID 25055382
3-[[2-(Dichloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid
CID 25055383
3-[[2-(Chloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid
CID 25055384

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dichloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-[[2-(dichloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid (CID 25055381) is 3-[[2-(dichloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-[[2-(dichloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-[[2-(dichloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid is CC(C)(CNC(=O)CCS(=O)(=O)O)N(Cl)Cl.
What is the InChIKey of 3-[[2-(dichloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid?
The InChIKey is RDDKJUFGFWBALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14Cl2N2O4S/c1-7(2,11(8)9)5-10-6(12)3-4-16(13,14)15/h3-5H2,1-2H3,(H,10,12)(H,13,14,15).
What are the key properties of 3-[[2-(dichloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid?
3-[[2-(dichloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic 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 3-[[2-(dichloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 25055381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).