1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine

C13H19BrN2O3S2 — CID 60639718

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C13H19BrN2O3S2/c14-12-3-4-13(20-12)21(17,18)16-7-5-15(6-8-16)10-11-2-1-9-19-11/h3-4,11H,1-2,5-10H2
InChIKeyGCESNDVTKQGCSW-UHFFFAOYSA-N
MW395.34 g/mol
LogP2.00
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine

1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine (PubChem CID 60639718) has the molecular formula C13H19BrN2O3S2 and a molecular weight of 395.34 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine
PubChem CID60639718
Molecular FormulaC13H19BrN2O3S2
Molecular Weight395.34 g/mol
Exact Mass394.00
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C13H19BrN2O3S2/c14-12-3-4-13(20-12)21(17,18)16-7-5-15(6-8-16)10-11-2-1-9-19-11/h3-4,11H,1-2,5-10H2
InChIKeyGCESNDVTKQGCSW-UHFFFAOYSA-N
XLogP2.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine
CID 9289045
(2R)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 95088984
4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9264811
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
4-(bromomethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine
CID 80669253
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane
CID 47034057
5-bromo-N-methyl-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
CID 61060142
1-(chloromethylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine
CID 63666798
1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]piperazine
CID 9442908
(5-bromothiophen-3-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 60739680
1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane
CID 124796196

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine (CID 60639718) is 1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine is O=S(=O)(c1ccc(Br)s1)N1CCN(CC2CCCO2)CC1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine?
The InChIKey is GCESNDVTKQGCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S2/c14-12-3-4-13(20-12)21(17,18)16-7-5-15(6-8-16)10-11-2-1-9-19-11/h3-4,11H,1-2,5-10H2.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine?
1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine has a molecular weight of 395.34 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine is sourced from PubChem (CID 60639718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).