(3S)-1-(3-bromothiophen-2-yl)sulfonyl-3-methylpiperazine

C9H13BrN2O2S2 — CID 104976618

IUPAC(3S)-1-(3-bromothiophen-2-yl)sulfonyl-3-methylpiperazine
SMILESC[C@H]1CN(S(=O)(=O)c2sccc2Br)CCN1
InChIInChI=1S/C9H13BrN2O2S2/c1-7-6-12(4-3-11-7)16(13,14)9-8(10)2-5-15-9/h2,5,7,11H,3-4,6H2,1H3/t7-/m0/s1
InChIKeyZRLVOSYGNNDWLJ-ZETCQYMHSA-N
MW325.25 g/mol
LogP1.49
Rot. Bonds2

About (3S)-1-(3-bromothiophen-2-yl)sulfonyl-3-methylpiperazine

(3S)-1-(3-bromothiophen-2-yl)sulfonyl-3-methylpiperazine (PubChem CID 104976618) has the molecular formula C9H13BrN2O2S2 and a molecular weight of 325.25 g/mol. Its IUPAC name is (3S)-1-(3-bromothiophen-2-yl)sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-(3-bromothiophen-2-yl)sulfonyl-3-methylpiperazine
PubChem CID104976618
Molecular FormulaC9H13BrN2O2S2
Molecular Weight325.25 g/mol
Exact Mass323.96
IUPAC Name(3S)-1-(3-bromothiophen-2-yl)sulfonyl-3-methylpiperazine
SMILESC[C@H]1CN(S(=O)(=O)c2sccc2Br)CCN1
InChIInChI=1S/C9H13BrN2O2S2/c1-7-6-12(4-3-11-7)16(13,14)9-8(10)2-5-15-9/h2,5,7,11H,3-4,6H2,1H3/t7-/m0/s1
InChIKeyZRLVOSYGNNDWLJ-ZETCQYMHSA-N
XLogP1.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(3S)-1-(3-bromothiophen-2-yl)sulfonylpyrrolidin-3-amine
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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-bromothiophen-2-yl)sulfonyl-3-methylpiperazine?
The IUPAC name of (3S)-1-(3-bromothiophen-2-yl)sulfonyl-3-methylpiperazine (CID 104976618) is (3S)-1-(3-bromothiophen-2-yl)sulfonyl-3-methylpiperazine.
What is the SMILES notation for (3S)-1-(3-bromothiophen-2-yl)sulfonyl-3-methylpiperazine?
The canonical SMILES for (3S)-1-(3-bromothiophen-2-yl)sulfonyl-3-methylpiperazine is C[C@H]1CN(S(=O)(=O)c2sccc2Br)CCN1.
What is the InChIKey of (3S)-1-(3-bromothiophen-2-yl)sulfonyl-3-methylpiperazine?
The InChIKey is ZRLVOSYGNNDWLJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13BrN2O2S2/c1-7-6-12(4-3-11-7)16(13,14)9-8(10)2-5-15-9/h2,5,7,11H,3-4,6H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-1-(3-bromothiophen-2-yl)sulfonyl-3-methylpiperazine?
(3S)-1-(3-bromothiophen-2-yl)sulfonyl-3-methylpiperazine has a molecular weight of 325.25 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-bromothiophen-2-yl)sulfonyl-3-methylpiperazine is sourced from PubChem (CID 104976618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).