3-chloro-2-methyl-N-(thiatriazol-5-yl)propane-1-sulfonamide

C5H9ClN4O2S2 — CID 114913712

IUPAC3-chloro-2-methyl-N-(thiatriazol-5-yl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1nnns1
InChIInChI=1S/C5H9ClN4O2S2/c1-4(2-6)3-14(11,12)8-5-7-9-10-13-5/h4H,2-3H2,1H3,(H,7,8,10)
InChIKeyWEWDKUZUYLLYCW-UHFFFAOYSA-N
MW256.74 g/mol
LogP0.55
Rot. Bonds5

About 3-chloro-2-methyl-N-(thiatriazol-5-yl)propane-1-sulfonamide

3-chloro-2-methyl-N-(thiatriazol-5-yl)propane-1-sulfonamide (PubChem CID 114913712) has the molecular formula C5H9ClN4O2S2 and a molecular weight of 256.74 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(thiatriazol-5-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(thiatriazol-5-yl)propane-1-sulfonamide
PubChem CID114913712
Molecular FormulaC5H9ClN4O2S2
Molecular Weight256.74 g/mol
Exact Mass255.99
IUPAC Name3-chloro-2-methyl-N-(thiatriazol-5-yl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1nnns1
InChIInChI=1S/C5H9ClN4O2S2/c1-4(2-6)3-14(11,12)8-5-7-9-10-13-5/h4H,2-3H2,1H3,(H,7,8,10)
InChIKeyWEWDKUZUYLLYCW-UHFFFAOYSA-N
XLogP0.55
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(thiatriazol-5-yl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-(thiatriazol-5-yl)propane-1-sulfonamide (CID 114913712) is 3-chloro-2-methyl-N-(thiatriazol-5-yl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(thiatriazol-5-yl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-(thiatriazol-5-yl)propane-1-sulfonamide is CC(CCl)CS(=O)(=O)Nc1nnns1.
What is the InChIKey of 3-chloro-2-methyl-N-(thiatriazol-5-yl)propane-1-sulfonamide?
The InChIKey is WEWDKUZUYLLYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClN4O2S2/c1-4(2-6)3-14(11,12)8-5-7-9-10-13-5/h4H,2-3H2,1H3,(H,7,8,10).
What are the key properties of 3-chloro-2-methyl-N-(thiatriazol-5-yl)propane-1-sulfonamide?
3-chloro-2-methyl-N-(thiatriazol-5-yl)propane-1-sulfonamide has a molecular weight of 256.74 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(thiatriazol-5-yl)propane-1-sulfonamide is sourced from PubChem (CID 114913712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).