3-[[2-(chloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid

C8H17ClN2O4S — CID 25055384

IUPAC3-[[2-(chloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid
SMILESCN(CC(C)(C)NCl)C(=O)CCS(=O)(=O)O
InChIInChI=1S/C8H17ClN2O4S/c1-8(2,10-9)6-11(3)7(12)4-5-16(13,14)15/h10H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyQLJWKZRUZNPQTA-UHFFFAOYSA-N
MW272.75 g/mol
LogP0.24
Rot. Bonds6

About 3-[[2-(chloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid

3-[[2-(chloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid (PubChem CID 25055384) has the molecular formula C8H17ClN2O4S and a molecular weight of 272.75 g/mol. Its IUPAC name is 3-[[2-(chloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-(chloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid
PubChem CID25055384
Molecular FormulaC8H17ClN2O4S
Molecular Weight272.75 g/mol
Exact Mass272.06
IUPAC Name3-[[2-(chloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid
SMILESCN(CC(C)(C)NCl)C(=O)CCS(=O)(=O)O
InChIInChI=1S/C8H17ClN2O4S/c1-8(2,10-9)6-11(3)7(12)4-5-16(13,14)15/h10H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyQLJWKZRUZNPQTA-UHFFFAOYSA-N
XLogP0.24
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 50.24
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 3-[[2-(chloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-[[2-(chloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid (CID 25055384) is 3-[[2-(chloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-[[2-(chloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-[[2-(chloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid is CN(CC(C)(C)NCl)C(=O)CCS(=O)(=O)O.
What is the InChIKey of 3-[[2-(chloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid?
The InChIKey is QLJWKZRUZNPQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClN2O4S/c1-8(2,10-9)6-11(3)7(12)4-5-16(13,14)15/h10H,4-6H2,1-3H3,(H,13,14,15).
What are the key properties of 3-[[2-(chloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid?
3-[[2-(chloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid has a molecular weight of 272.75 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(chloroamino)-2-methylpropyl]-methylamino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 25055384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).