N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide

C12H18BrN3O3S2 — CID 8685029

IUPACN-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C12H18BrN3O3S2/c1-10(17)14-4-5-15-6-8-16(9-7-15)21(18,19)12-3-2-11(13)20-12/h2-3H,4-9H2,1H3,(H,14,17)
InChIKeyXGTCEGYTOBXYGF-UHFFFAOYSA-N
MW396.33 g/mol
LogP0.95
Rot. Bonds5

About N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide

N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide (PubChem CID 8685029) has the molecular formula C12H18BrN3O3S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide
PubChem CID8685029
Molecular FormulaC12H18BrN3O3S2
Molecular Weight396.33 g/mol
Exact Mass395.00
IUPAC NameN-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C12H18BrN3O3S2/c1-10(17)14-4-5-15-6-8-16(9-7-15)21(18,19)12-3-2-11(13)20-12/h2-3H,4-9H2,1H3,(H,14,17)
InChIKeyXGTCEGYTOBXYGF-UHFFFAOYSA-N
XLogP0.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide
CID 8685028
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
N-[2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 8754411
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9298446
1-(5-bromothiophen-2-yl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 51143852
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 9298516
1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]piperazine
CID 9442908
1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine
CID 121094990
1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705093
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 29354188
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 38797770

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide (CID 8685029) is N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide is CC(=O)NCCN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide?
The InChIKey is XGTCEGYTOBXYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3S2/c1-10(17)14-4-5-15-6-8-16(9-7-15)21(18,19)12-3-2-11(13)20-12/h2-3H,4-9H2,1H3,(H,14,17).
What are the key properties of N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide?
N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide has a molecular weight of 396.33 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 8685029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).