(3S)-1-(2,5-dibromothiophen-3-yl)sulfonyl-3-methylpiperazine

C9H12Br2N2O2S2 — CID 104976633

IUPAC(3S)-1-(2,5-dibromothiophen-3-yl)sulfonyl-3-methylpiperazine
SMILESC[C@H]1CN(S(=O)(=O)c2cc(Br)sc2Br)CCN1
InChIInChI=1S/C9H12Br2N2O2S2/c1-6-5-13(3-2-12-6)17(14,15)7-4-8(10)16-9(7)11/h4,6,12H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyVOBUVLPKMVBFMI-LURJTMIESA-N
MW404.15 g/mol
LogP2.26
Rot. Bonds2

About (3S)-1-(2,5-dibromothiophen-3-yl)sulfonyl-3-methylpiperazine

(3S)-1-(2,5-dibromothiophen-3-yl)sulfonyl-3-methylpiperazine (PubChem CID 104976633) has the molecular formula C9H12Br2N2O2S2 and a molecular weight of 404.15 g/mol. Its IUPAC name is (3S)-1-(2,5-dibromothiophen-3-yl)sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-(2,5-dibromothiophen-3-yl)sulfonyl-3-methylpiperazine
PubChem CID104976633
Molecular FormulaC9H12Br2N2O2S2
Molecular Weight404.15 g/mol
Exact Mass401.87
IUPAC Name(3S)-1-(2,5-dibromothiophen-3-yl)sulfonyl-3-methylpiperazine
SMILESC[C@H]1CN(S(=O)(=O)c2cc(Br)sc2Br)CCN1
InChIInChI=1S/C9H12Br2N2O2S2/c1-6-5-13(3-2-12-6)17(14,15)7-4-8(10)16-9(7)11/h4,6,12H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyVOBUVLPKMVBFMI-LURJTMIESA-N
XLogP2.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.15
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methylpiperazine
CID 104975146
1-(2,5-dibromothiophen-3-yl)sulfonylpyrrolidine
CID 60652131
(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 104975070
1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120710377
(3S)-1-(2,5-dibromothiophen-3-yl)sulfonylpiperidin-3-ol
CID 93084326
(3S)-1-(4-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713063
1-(2,5-dibromothiophen-3-yl)sulfonyl-3-ethylpiperidin-4-amine
CID 81458578
4-(2,5-dibromothiophen-3-yl)sulfonylpiperazine-2,6-dione
CID 66083813
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine
CID 65449942
(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
CID 104976426
(3S)-1-(3-bromothiophen-2-yl)sulfonyl-3-methylpiperazine
CID 104976618
1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine
CID 119982172

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dibromothiophen-3-yl)sulfonyl-3-methylpiperazine?
The IUPAC name of (3S)-1-(2,5-dibromothiophen-3-yl)sulfonyl-3-methylpiperazine (CID 104976633) is (3S)-1-(2,5-dibromothiophen-3-yl)sulfonyl-3-methylpiperazine.
What is the SMILES notation for (3S)-1-(2,5-dibromothiophen-3-yl)sulfonyl-3-methylpiperazine?
The canonical SMILES for (3S)-1-(2,5-dibromothiophen-3-yl)sulfonyl-3-methylpiperazine is C[C@H]1CN(S(=O)(=O)c2cc(Br)sc2Br)CCN1.
What is the InChIKey of (3S)-1-(2,5-dibromothiophen-3-yl)sulfonyl-3-methylpiperazine?
The InChIKey is VOBUVLPKMVBFMI-LURJTMIESA-N. The full InChI is InChI=1S/C9H12Br2N2O2S2/c1-6-5-13(3-2-12-6)17(14,15)7-4-8(10)16-9(7)11/h4,6,12H,2-3,5H2,1H3/t6-/m0/s1.
What are the key properties of (3S)-1-(2,5-dibromothiophen-3-yl)sulfonyl-3-methylpiperazine?
(3S)-1-(2,5-dibromothiophen-3-yl)sulfonyl-3-methylpiperazine has a molecular weight of 404.15 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-dibromothiophen-3-yl)sulfonyl-3-methylpiperazine is sourced from PubChem (CID 104976633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).