1-[[5-bromo-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]sulfonyl]-4-ethylpiperazine

C15H22BrN3O4S — CID 20666340

IUPAC1-[[5-bromo-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]sulfonyl]-4-ethylpiperazine
SMILESCCN1CCN(S(=O)(=O)c2cnc(O[C@H]3CCOC3)c(Br)c2)CC1
InChIInChI=1S/C15H22BrN3O4S/c1-2-18-4-6-19(7-5-18)24(20,21)13-9-14(16)15(17-10-13)23-12-3-8-22-11-12/h9-10,12H,2-8,11H2,1H3/t12-/m0/s1
InChIKeyVIABMCZEFNBTHR-LBPRGKRZSA-N
MW420.33 g/mol
LogP1.34
Rot. Bonds5

About 1-[[5-bromo-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]sulfonyl]-4-ethylpiperazine

1-[[5-bromo-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]sulfonyl]-4-ethylpiperazine (PubChem CID 20666340) has the molecular formula C15H22BrN3O4S and a molecular weight of 420.33 g/mol. Its IUPAC name is 1-[[5-bromo-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]sulfonyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[[5-bromo-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]sulfonyl]-4-ethylpiperazine
PubChem CID20666340
Molecular FormulaC15H22BrN3O4S
Molecular Weight420.33 g/mol
Exact Mass419.05
IUPAC Name1-[[5-bromo-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]sulfonyl]-4-ethylpiperazine
SMILESCCN1CCN(S(=O)(=O)c2cnc(O[C@H]3CCOC3)c(Br)c2)CC1
InChIInChI=1S/C15H22BrN3O4S/c1-2-18-4-6-19(7-5-18)24(20,21)13-9-14(16)15(17-10-13)23-12-3-8-22-11-12/h9-10,12H,2-8,11H2,1H3/t12-/m0/s1
InChIKeyVIABMCZEFNBTHR-LBPRGKRZSA-N
XLogP1.34
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]sulfonyl]-4-ethylpiperazine?
The IUPAC name of 1-[[5-bromo-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]sulfonyl]-4-ethylpiperazine (CID 20666340) is 1-[[5-bromo-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]sulfonyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[[5-bromo-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]sulfonyl]-4-ethylpiperazine?
The canonical SMILES for 1-[[5-bromo-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]sulfonyl]-4-ethylpiperazine is CCN1CCN(S(=O)(=O)c2cnc(O[C@H]3CCOC3)c(Br)c2)CC1.
What is the InChIKey of 1-[[5-bromo-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]sulfonyl]-4-ethylpiperazine?
The InChIKey is VIABMCZEFNBTHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22BrN3O4S/c1-2-18-4-6-19(7-5-18)24(20,21)13-9-14(16)15(17-10-13)23-12-3-8-22-11-12/h9-10,12H,2-8,11H2,1H3/t12-/m0/s1.
What are the key properties of 1-[[5-bromo-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]sulfonyl]-4-ethylpiperazine?
1-[[5-bromo-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]sulfonyl]-4-ethylpiperazine has a molecular weight of 420.33 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]sulfonyl]-4-ethylpiperazine is sourced from PubChem (CID 20666340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).