2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile

C11H14BrN3O2S2 — CID 63340736

IUPAC2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(S(=O)(=O)c2sccc2Br)CC1
InChIInChI=1S/C11H14BrN3O2S2/c1-9(8-13)14-3-5-15(6-4-14)19(16,17)11-10(12)2-7-18-11/h2,7,9H,3-6H2,1H3
InChIKeyNLMPMMSSMTWRCY-UHFFFAOYSA-N
MW364.29 g/mol
LogP1.73
Rot. Bonds3

About 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile

2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 63340736) has the molecular formula C11H14BrN3O2S2 and a molecular weight of 364.29 g/mol. Its IUPAC name is 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile
PubChem CID63340736
Molecular FormulaC11H14BrN3O2S2
Molecular Weight364.29 g/mol
Exact Mass362.97
IUPAC Name2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(S(=O)(=O)c2sccc2Br)CC1
InChIInChI=1S/C11H14BrN3O2S2/c1-9(8-13)14-3-5-15(6-4-14)19(16,17)11-10(12)2-7-18-11/h2,7,9H,3-6H2,1H3
InChIKeyNLMPMMSSMTWRCY-UHFFFAOYSA-N
XLogP1.73
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanethioamide
CID 63342077
(2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8744775
1-(3-bromothiophen-2-yl)sulfonylpiperidine
CID 61072332
1-(3-bromothiophen-2-yl)sulfonyl-4-propylpiperazine
CID 61062865
1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine
CID 63397514
1-(3-bromothiophen-2-yl)sulfonylpiperidin-4-one
CID 61074164
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 60641755
1-(3-bromothiophen-2-yl)sulfonylpiperazine;hydrochloride
CID 119961497
N-[1-(3-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-2-methylpropanamide
CID 61073192
8-(3-bromothiophen-2-yl)sulfonyl-8-azaspiro[4.5]decane
CID 63162262
1-(3-bromothiophen-2-yl)sulfonyl-4-piperidin-1-ylpiperidine
CID 61067418
(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8749222

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile (CID 63340736) is 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile is CC(C#N)N1CCN(S(=O)(=O)c2sccc2Br)CC1.
What is the InChIKey of 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is NLMPMMSSMTWRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2S2/c1-9(8-13)14-3-5-15(6-4-14)19(16,17)11-10(12)2-7-18-11/h2,7,9H,3-6H2,1H3.
What are the key properties of 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile?
2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 364.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 63340736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).