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

C7H15ClN2O4S — CID 25055382

IUPAC3-[[2-(chloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid
SMILESCC(C)(CNC(=O)CCS(=O)(=O)O)NCl
InChIInChI=1S/C7H15ClN2O4S/c1-7(2,10-8)5-9-6(11)3-4-15(12,13)14/h10H,3-5H2,1-2H3,(H,9,11)(H,12,13,14)
InChIKeyALEAKTHGABLJPR-UHFFFAOYSA-N
MW258.73 g/mol
LogP-0.10
Rot. Bonds6

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

3-[[2-(chloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid (PubChem CID 25055382) has the molecular formula C7H15ClN2O4S and a molecular weight of 258.73 g/mol. Its IUPAC name is 3-[[2-(chloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-(chloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid
PubChem CID25055382
Molecular FormulaC7H15ClN2O4S
Molecular Weight258.73 g/mol
Exact Mass258.04
IUPAC Name3-[[2-(chloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid
SMILESCC(C)(CNC(=O)CCS(=O)(=O)O)NCl
InChIInChI=1S/C7H15ClN2O4S/c1-7(2,10-8)5-9-6(11)3-4-15(12,13)14/h10H,3-5H2,1-2H3,(H,9,11)(H,12,13,14)
InChIKeyALEAKTHGABLJPR-UHFFFAOYSA-N
XLogP-0.10
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
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]amino]-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-[[2-(chloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid (CID 25055382) is 3-[[2-(chloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-[[2-(chloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-[[2-(chloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid is CC(C)(CNC(=O)CCS(=O)(=O)O)NCl.
What is the InChIKey of 3-[[2-(chloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid?
The InChIKey is ALEAKTHGABLJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClN2O4S/c1-7(2,10-8)5-9-6(11)3-4-15(12,13)14/h10H,3-5H2,1-2H3,(H,9,11)(H,12,13,14).
What are the key properties of 3-[[2-(chloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid?
3-[[2-(chloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid has a molecular weight of 258.73 g/mol, XLogP of -0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(chloroamino)-2-methylpropyl]amino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 25055382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).