4-chloro-N-(thiatriazol-5-yl)butane-1-sulfonamide

C5H9ClN4O2S2 — CID 114913713

IUPAC4-chloro-N-(thiatriazol-5-yl)butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)Nc1nnns1
InChIInChI=1S/C5H9ClN4O2S2/c6-3-1-2-4-14(11,12)8-5-7-9-10-13-5/h1-4H2,(H,7,8,10)
InChIKeyLJKHZGFUIIPSBQ-UHFFFAOYSA-N
MW256.74 g/mol
LogP0.69
Rot. Bonds6

About 4-chloro-N-(thiatriazol-5-yl)butane-1-sulfonamide

4-chloro-N-(thiatriazol-5-yl)butane-1-sulfonamide (PubChem CID 114913713) has the molecular formula C5H9ClN4O2S2 and a molecular weight of 256.74 g/mol. Its IUPAC name is 4-chloro-N-(thiatriazol-5-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(thiatriazol-5-yl)butane-1-sulfonamide
PubChem CID114913713
Molecular FormulaC5H9ClN4O2S2
Molecular Weight256.74 g/mol
Exact Mass255.99
IUPAC Name4-chloro-N-(thiatriazol-5-yl)butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)Nc1nnns1
InChIInChI=1S/C5H9ClN4O2S2/c6-3-1-2-4-14(11,12)8-5-7-9-10-13-5/h1-4H2,(H,7,8,10)
InChIKeyLJKHZGFUIIPSBQ-UHFFFAOYSA-N
XLogP0.69
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 4-chloro-N-(thiatriazol-5-yl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(thiatriazol-5-yl)butane-1-sulfonamide (CID 114913713) is 4-chloro-N-(thiatriazol-5-yl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(thiatriazol-5-yl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(thiatriazol-5-yl)butane-1-sulfonamide is O=S(=O)(CCCCCl)Nc1nnns1.
What is the InChIKey of 4-chloro-N-(thiatriazol-5-yl)butane-1-sulfonamide?
The InChIKey is LJKHZGFUIIPSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClN4O2S2/c6-3-1-2-4-14(11,12)8-5-7-9-10-13-5/h1-4H2,(H,7,8,10).
What are the key properties of 4-chloro-N-(thiatriazol-5-yl)butane-1-sulfonamide?
4-chloro-N-(thiatriazol-5-yl)butane-1-sulfonamide has a molecular weight of 256.74 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(thiatriazol-5-yl)butane-1-sulfonamide is sourced from PubChem (CID 114913713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).