3-chloro-N-(1H-imidazol-2-yl)-2-methylpropane-1-sulfonamide

C7H12ClN3O2S — CID 79586328

IUPAC3-chloro-N-(1H-imidazol-2-yl)-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1ncc[nH]1
InChIInChI=1S/C7H12ClN3O2S/c1-6(4-8)5-14(12,13)11-7-9-2-3-10-7/h2-3,6H,4-5H2,1H3,(H2,9,10,11)
InChIKeyVSTMVRXGEQFIGN-UHFFFAOYSA-N
MW237.71 g/mol
LogP1.03
Rot. Bonds5

About 3-chloro-N-(1H-imidazol-2-yl)-2-methylpropane-1-sulfonamide

3-chloro-N-(1H-imidazol-2-yl)-2-methylpropane-1-sulfonamide (PubChem CID 79586328) has the molecular formula C7H12ClN3O2S and a molecular weight of 237.71 g/mol. Its IUPAC name is 3-chloro-N-(1H-imidazol-2-yl)-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1H-imidazol-2-yl)-2-methylpropane-1-sulfonamide
PubChem CID79586328
Molecular FormulaC7H12ClN3O2S
Molecular Weight237.71 g/mol
Exact Mass237.03
IUPAC Name3-chloro-N-(1H-imidazol-2-yl)-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1ncc[nH]1
InChIInChI=1S/C7H12ClN3O2S/c1-6(4-8)5-14(12,13)11-7-9-2-3-10-7/h2-3,6H,4-5H2,1H3,(H2,9,10,11)
InChIKeyVSTMVRXGEQFIGN-UHFFFAOYSA-N
XLogP1.03
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.71
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-N-(1H-imidazol-2-yl)-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(1H-imidazol-2-yl)-2-methylpropane-1-sulfonamide (CID 79586328) is 3-chloro-N-(1H-imidazol-2-yl)-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(1H-imidazol-2-yl)-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(1H-imidazol-2-yl)-2-methylpropane-1-sulfonamide is CC(CCl)CS(=O)(=O)Nc1ncc[nH]1.
What is the InChIKey of 3-chloro-N-(1H-imidazol-2-yl)-2-methylpropane-1-sulfonamide?
The InChIKey is VSTMVRXGEQFIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3O2S/c1-6(4-8)5-14(12,13)11-7-9-2-3-10-7/h2-3,6H,4-5H2,1H3,(H2,9,10,11).
What are the key properties of 3-chloro-N-(1H-imidazol-2-yl)-2-methylpropane-1-sulfonamide?
3-chloro-N-(1H-imidazol-2-yl)-2-methylpropane-1-sulfonamide has a molecular weight of 237.71 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1H-imidazol-2-yl)-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79586328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).