(2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol

C18H27Br2N2O5S+ — CID 2093327

IUPAC(2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
SMILESO=S(=O)(c1cc(Br)ccc1Br)N1CC[NH+](C[C@@H](O)COC[C@@H]2CCCO2)CC1
InChIInChI=1S/C18H26Br2N2O5S/c19-14-3-4-17(20)18(10-14)28(24,25)22-7-5-21(6-8-22)11-15(23)12-26-13-16-2-1-9-27-16/h3-4,10,15-16,23H,1-2,5-9,11-13H2/p+1/t15-,16+/m1/s1
InChIKeySKSXKOGLNLAARQ-CVEARBPZSA-O
MW543.30 g/mol
LogP0.66
Rot. Bonds8

About (2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol

(2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol (PubChem CID 2093327) has the molecular formula C18H27Br2N2O5S+ and a molecular weight of 543.30 g/mol. Its IUPAC name is (2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
PubChem CID2093327
Molecular FormulaC18H27Br2N2O5S+
Molecular Weight543.30 g/mol
Exact Mass541.00
IUPAC Name(2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
SMILESO=S(=O)(c1cc(Br)ccc1Br)N1CC[NH+](C[C@@H](O)COC[C@@H]2CCCO2)CC1
InChIInChI=1S/C18H26Br2N2O5S/c19-14-3-4-17(20)18(10-14)28(24,25)22-7-5-21(6-8-22)11-15(23)12-26-13-16-2-1-9-27-16/h3-4,10,15-16,23H,1-2,5-9,11-13H2/p+1/t15-,16+/m1/s1
InChIKeySKSXKOGLNLAARQ-CVEARBPZSA-O
XLogP0.66
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.30
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol?
The IUPAC name of (2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol (CID 2093327) is (2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol is O=S(=O)(c1cc(Br)ccc1Br)N1CC[NH+](C[C@@H](O)COC[C@@H]2CCCO2)CC1.
What is the InChIKey of (2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol?
The InChIKey is SKSXKOGLNLAARQ-CVEARBPZSA-O. The full InChI is InChI=1S/C18H26Br2N2O5S/c19-14-3-4-17(20)18(10-14)28(24,25)22-7-5-21(6-8-22)11-15(23)12-26-13-16-2-1-9-27-16/h3-4,10,15-16,23H,1-2,5-9,11-13H2/p+1/t15-,16+/m1/s1.
What are the key properties of (2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol?
(2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol has a molecular weight of 543.30 g/mol, XLogP of 0.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol is sourced from PubChem (CID 2093327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).