1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole

C15H17BrN4O2S — CID 121021160

IUPAC1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole
SMILESO=S(=O)(c1ccccc1Br)N1CCC(n2cc(C3CC3)nn2)C1
InChIInChI=1S/C15H17BrN4O2S/c16-13-3-1-2-4-15(13)23(21,22)19-8-7-12(9-19)20-10-14(17-18-20)11-5-6-11/h1-4,10-12H,5-9H2
InChIKeyWVNMZLLPSQFEEY-UHFFFAOYSA-N
MW397.30 g/mol
LogP2.55
Rot. Bonds4

About 1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole

1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole (PubChem CID 121021160) has the molecular formula C15H17BrN4O2S and a molecular weight of 397.30 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole
PubChem CID121021160
Molecular FormulaC15H17BrN4O2S
Molecular Weight397.30 g/mol
Exact Mass396.03
IUPAC Name1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole
SMILESO=S(=O)(c1ccccc1Br)N1CCC(n2cc(C3CC3)nn2)C1
InChIInChI=1S/C15H17BrN4O2S/c16-13-3-1-2-4-15(13)23(21,22)19-8-7-12(9-19)20-10-14(17-18-20)11-5-6-11/h1-4,10-12H,5-9H2
InChIKeyWVNMZLLPSQFEEY-UHFFFAOYSA-N
XLogP2.55
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole?
The IUPAC name of 1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole (CID 121021160) is 1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole.
What is the SMILES notation for 1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole?
The canonical SMILES for 1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole is O=S(=O)(c1ccccc1Br)N1CCC(n2cc(C3CC3)nn2)C1.
What is the InChIKey of 1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole?
The InChIKey is WVNMZLLPSQFEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O2S/c16-13-3-1-2-4-15(13)23(21,22)19-8-7-12(9-19)20-10-14(17-18-20)11-5-6-11/h1-4,10-12H,5-9H2.
What are the key properties of 1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole?
1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole has a molecular weight of 397.30 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole is sourced from PubChem (CID 121021160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).