1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol

C18H26Br2N2O5S — CID 5219339

IUPAC1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESO=S(=O)(c1cc(Br)ccc1Br)N1CCN(CC(O)COCC2CCCO2)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
InChIKeySKSXKOGLNLAARQ-UHFFFAOYSA-N
MW542.29 g/mol
LogP2.07
Rot. Bonds8

About 1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol

1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol (PubChem CID 5219339) has the molecular formula C18H26Br2N2O5S and a molecular weight of 542.29 g/mol. Its IUPAC name is 1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
PubChem CID5219339
Molecular FormulaC18H26Br2N2O5S
Molecular Weight542.29 g/mol
Exact Mass539.99
IUPAC Name1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESO=S(=O)(c1cc(Br)ccc1Br)N1CCN(CC(O)COCC2CCCO2)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
InChIKeySKSXKOGLNLAARQ-UHFFFAOYSA-N
XLogP2.07
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
CID 2093327
(2R)-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
CID 32784952
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 31263826
(2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 124823947
4-[1-[2-hydroxy-3-(oxolan-2-ylmethoxy)propyl]piperidin-4-yl]phenol
CID 78836914
1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 81288502
ethyl 4-[2-hydroxy-3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboxylate
CID 56777653
N-[1-[2-hydroxy-3-(oxolan-2-ylmethoxy)propyl]piperidin-4-yl]benzamide
CID 42928020
(2R)-1-[4-(3-methylanilino)piperidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
CID 97072323
1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 111462766
N-ethyl-2-[4-[2-hydroxy-3-(oxolan-2-ylmethoxy)propyl]piperazin-1-yl]acetamide
CID 55572604
1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine
CID 9289045

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol (CID 5219339) is 1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol is O=S(=O)(c1cc(Br)ccc1Br)N1CCN(CC(O)COCC2CCCO2)CC1.
What is the InChIKey of 1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol?
The InChIKey is SKSXKOGLNLAARQ-UHFFFAOYSA-N. 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.
What are the key properties of 1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol?
1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol has a molecular weight of 542.29 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 5219339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).