2-methyl-1-(2-propylsulfonylethyl)imidazole-4-sulfonyl chloride

C9H15ClN2O4S2 — CID 106728498

IUPAC2-methyl-1-(2-propylsulfonylethyl)imidazole-4-sulfonyl chloride
SMILESCCCS(=O)(=O)CCn1cc(S(=O)(=O)Cl)nc1C
InChIInChI=1S/C9H15ClN2O4S2/c1-3-5-17(13,14)6-4-12-7-9(11-8(12)2)18(10,15)16/h7H,3-6H2,1-2H3
InChIKeyXSGJSUMWBARKOA-UHFFFAOYSA-N
MW314.82 g/mol
LogP0.94
Rot. Bonds6

About 2-methyl-1-(2-propylsulfonylethyl)imidazole-4-sulfonyl chloride

2-methyl-1-(2-propylsulfonylethyl)imidazole-4-sulfonyl chloride (PubChem CID 106728498) has the molecular formula C9H15ClN2O4S2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-methyl-1-(2-propylsulfonylethyl)imidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name2-methyl-1-(2-propylsulfonylethyl)imidazole-4-sulfonyl chloride
PubChem CID106728498
Molecular FormulaC9H15ClN2O4S2
Molecular Weight314.82 g/mol
Exact Mass314.02
IUPAC Name2-methyl-1-(2-propylsulfonylethyl)imidazole-4-sulfonyl chloride
SMILESCCCS(=O)(=O)CCn1cc(S(=O)(=O)Cl)nc1C
InChIInChI=1S/C9H15ClN2O4S2/c1-3-5-17(13,14)6-4-12-7-9(11-8(12)2)18(10,15)16/h7H,3-6H2,1-2H3
InChIKeyXSGJSUMWBARKOA-UHFFFAOYSA-N
XLogP0.94
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-propylsulfonylethyl)imidazole-4-sulfonyl chloride?
The IUPAC name of 2-methyl-1-(2-propylsulfonylethyl)imidazole-4-sulfonyl chloride (CID 106728498) is 2-methyl-1-(2-propylsulfonylethyl)imidazole-4-sulfonyl chloride.
What is the SMILES notation for 2-methyl-1-(2-propylsulfonylethyl)imidazole-4-sulfonyl chloride?
The canonical SMILES for 2-methyl-1-(2-propylsulfonylethyl)imidazole-4-sulfonyl chloride is CCCS(=O)(=O)CCn1cc(S(=O)(=O)Cl)nc1C.
What is the InChIKey of 2-methyl-1-(2-propylsulfonylethyl)imidazole-4-sulfonyl chloride?
The InChIKey is XSGJSUMWBARKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O4S2/c1-3-5-17(13,14)6-4-12-7-9(11-8(12)2)18(10,15)16/h7H,3-6H2,1-2H3.
What are the key properties of 2-methyl-1-(2-propylsulfonylethyl)imidazole-4-sulfonyl chloride?
2-methyl-1-(2-propylsulfonylethyl)imidazole-4-sulfonyl chloride has a molecular weight of 314.82 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-propylsulfonylethyl)imidazole-4-sulfonyl chloride is sourced from PubChem (CID 106728498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).