6-amino-2-(sulfonylamino)hexanoic acid;2-chloroacetaldehyde

C8H15ClN2O5S — CID 174916065

IUPAC6-amino-2-(sulfonylamino)hexanoic acid;2-chloroacetaldehyde
SMILESNCCCCC(N=S(=O)=O)C(=O)O.O=CCCl
InChIInChI=1S/C6H12N2O4S.C2H3ClO/c7-4-2-1-3-5(6(9)10)8-13(11)12;3-1-2-4/h5H,1-4,7H2,(H,9,10);2H,1H2
InChIKeyDEAINHMAJZZPRY-UHFFFAOYSA-N
MW286.74 g/mol
LogP0.06
Rot. Bonds7

About 6-amino-2-(sulfonylamino)hexanoic acid;2-chloroacetaldehyde

6-amino-2-(sulfonylamino)hexanoic acid;2-chloroacetaldehyde (PubChem CID 174916065) has the molecular formula C8H15ClN2O5S and a molecular weight of 286.74 g/mol. Its IUPAC name is 6-amino-2-(sulfonylamino)hexanoic acid;2-chloroacetaldehyde.

Molecular Properties

Compound Name6-amino-2-(sulfonylamino)hexanoic acid;2-chloroacetaldehyde
PubChem CID174916065
Molecular FormulaC8H15ClN2O5S
Molecular Weight286.74 g/mol
Exact Mass286.04
IUPAC Name6-amino-2-(sulfonylamino)hexanoic acid;2-chloroacetaldehyde
SMILESNCCCCC(N=S(=O)=O)C(=O)O.O=CCCl
InChIInChI=1S/C6H12N2O4S.C2H3ClO/c7-4-2-1-3-5(6(9)10)8-13(11)12;3-1-2-4/h5H,1-4,7H2,(H,9,10);2H,1H2
InChIKeyDEAINHMAJZZPRY-UHFFFAOYSA-N
XLogP0.06
TPSA126.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(sulfonylamino)hexanoic acid;2-chloroacetaldehyde?
The IUPAC name of 6-amino-2-(sulfonylamino)hexanoic acid;2-chloroacetaldehyde (CID 174916065) is 6-amino-2-(sulfonylamino)hexanoic acid;2-chloroacetaldehyde.
What is the SMILES notation for 6-amino-2-(sulfonylamino)hexanoic acid;2-chloroacetaldehyde?
The canonical SMILES for 6-amino-2-(sulfonylamino)hexanoic acid;2-chloroacetaldehyde is NCCCCC(N=S(=O)=O)C(=O)O.O=CCCl.
What is the InChIKey of 6-amino-2-(sulfonylamino)hexanoic acid;2-chloroacetaldehyde?
The InChIKey is DEAINHMAJZZPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4S.C2H3ClO/c7-4-2-1-3-5(6(9)10)8-13(11)12;3-1-2-4/h5H,1-4,7H2,(H,9,10);2H,1H2.
What are the key properties of 6-amino-2-(sulfonylamino)hexanoic acid;2-chloroacetaldehyde?
6-amino-2-(sulfonylamino)hexanoic acid;2-chloroacetaldehyde has a molecular weight of 286.74 g/mol, XLogP of 0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(sulfonylamino)hexanoic acid;2-chloroacetaldehyde is sourced from PubChem (CID 174916065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).