4-(3-tert-butylsulfonylpyrrolidin-1-yl)sulfonyl-1-methylimidazole

C12H21N3O4S2 — CID 71806001

IUPAC4-(3-tert-butylsulfonylpyrrolidin-1-yl)sulfonyl-1-methylimidazole
SMILESCn1cnc(S(=O)(=O)N2CCC(S(=O)(=O)C(C)(C)C)C2)c1
InChIInChI=1S/C12H21N3O4S2/c1-12(2,3)20(16,17)10-5-6-15(7-10)21(18,19)11-8-14(4)9-13-11/h8-10H,5-7H2,1-4H3
InChIKeyFRLJOIHUNYSDCF-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.40
Rot. Bonds3

About 4-(3-tert-butylsulfonylpyrrolidin-1-yl)sulfonyl-1-methylimidazole

4-(3-tert-butylsulfonylpyrrolidin-1-yl)sulfonyl-1-methylimidazole (PubChem CID 71806001) has the molecular formula C12H21N3O4S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-(3-tert-butylsulfonylpyrrolidin-1-yl)sulfonyl-1-methylimidazole.

Molecular Properties

Compound Name4-(3-tert-butylsulfonylpyrrolidin-1-yl)sulfonyl-1-methylimidazole
PubChem CID71806001
Molecular FormulaC12H21N3O4S2
Molecular Weight335.45 g/mol
Exact Mass335.10
IUPAC Name4-(3-tert-butylsulfonylpyrrolidin-1-yl)sulfonyl-1-methylimidazole
SMILESCn1cnc(S(=O)(=O)N2CCC(S(=O)(=O)C(C)(C)C)C2)c1
InChIInChI=1S/C12H21N3O4S2/c1-12(2,3)20(16,17)10-5-6-15(7-10)21(18,19)11-8-14(4)9-13-11/h8-10H,5-7H2,1-4H3
InChIKeyFRLJOIHUNYSDCF-UHFFFAOYSA-N
XLogP0.40
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylsulfonylpyrrolidin-1-yl)sulfonyl-1-methylimidazole?
The IUPAC name of 4-(3-tert-butylsulfonylpyrrolidin-1-yl)sulfonyl-1-methylimidazole (CID 71806001) is 4-(3-tert-butylsulfonylpyrrolidin-1-yl)sulfonyl-1-methylimidazole.
What is the SMILES notation for 4-(3-tert-butylsulfonylpyrrolidin-1-yl)sulfonyl-1-methylimidazole?
The canonical SMILES for 4-(3-tert-butylsulfonylpyrrolidin-1-yl)sulfonyl-1-methylimidazole is Cn1cnc(S(=O)(=O)N2CCC(S(=O)(=O)C(C)(C)C)C2)c1.
What is the InChIKey of 4-(3-tert-butylsulfonylpyrrolidin-1-yl)sulfonyl-1-methylimidazole?
The InChIKey is FRLJOIHUNYSDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S2/c1-12(2,3)20(16,17)10-5-6-15(7-10)21(18,19)11-8-14(4)9-13-11/h8-10H,5-7H2,1-4H3.
What are the key properties of 4-(3-tert-butylsulfonylpyrrolidin-1-yl)sulfonyl-1-methylimidazole?
4-(3-tert-butylsulfonylpyrrolidin-1-yl)sulfonyl-1-methylimidazole has a molecular weight of 335.45 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylsulfonylpyrrolidin-1-yl)sulfonyl-1-methylimidazole is sourced from PubChem (CID 71806001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).