1-ethyl-4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-2-methylimidazole

C11H18FN3O2S — CID 163351431

IUPAC1-ethyl-4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-2-methylimidazole
SMILESCCn1cc(S(=O)(=O)N2CCC(CF)C2)nc1C
InChIInChI=1S/C11H18FN3O2S/c1-3-14-8-11(13-9(14)2)18(16,17)15-5-4-10(6-12)7-15/h8,10H,3-7H2,1-2H3
InChIKeyIALWBMHAKYNRBO-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.19
Rot. Bonds4

About 1-ethyl-4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-2-methylimidazole

1-ethyl-4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-2-methylimidazole (PubChem CID 163351431) has the molecular formula C11H18FN3O2S and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-ethyl-4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-2-methylimidazole.

Molecular Properties

Compound Name1-ethyl-4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-2-methylimidazole
PubChem CID163351431
Molecular FormulaC11H18FN3O2S
Molecular Weight275.35 g/mol
Exact Mass275.11
IUPAC Name1-ethyl-4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-2-methylimidazole
SMILESCCn1cc(S(=O)(=O)N2CCC(CF)C2)nc1C
InChIInChI=1S/C11H18FN3O2S/c1-3-14-8-11(13-9(14)2)18(16,17)15-5-4-10(6-12)7-15/h8,10H,3-7H2,1-2H3
InChIKeyIALWBMHAKYNRBO-UHFFFAOYSA-N
XLogP1.19
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-2-methylimidazole?
The IUPAC name of 1-ethyl-4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-2-methylimidazole (CID 163351431) is 1-ethyl-4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-2-methylimidazole.
What is the SMILES notation for 1-ethyl-4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-2-methylimidazole?
The canonical SMILES for 1-ethyl-4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-2-methylimidazole is CCn1cc(S(=O)(=O)N2CCC(CF)C2)nc1C.
What is the InChIKey of 1-ethyl-4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-2-methylimidazole?
The InChIKey is IALWBMHAKYNRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN3O2S/c1-3-14-8-11(13-9(14)2)18(16,17)15-5-4-10(6-12)7-15/h8,10H,3-7H2,1-2H3.
What are the key properties of 1-ethyl-4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-2-methylimidazole?
1-ethyl-4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-2-methylimidazole has a molecular weight of 275.35 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-2-methylimidazole is sourced from PubChem (CID 163351431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).