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

C12H19BrN3O3S2+ — CID 8685028

IUPACN-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide
SMILESCC(=O)NCC[NH+]1CCN(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)/p+1
InChIKeyXGTCEGYTOBXYGF-UHFFFAOYSA-O
MW397.34 g/mol
LogP-0.46
Rot. Bonds5

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

N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide (PubChem CID 8685028) has the molecular formula C12H19BrN3O3S2+ and a molecular weight of 397.34 g/mol. Its IUPAC name is N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide
PubChem CID8685028
Molecular FormulaC12H19BrN3O3S2+
Molecular Weight397.34 g/mol
Exact Mass396.00
IUPAC NameN-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide
SMILESCC(=O)NCC[NH+]1CCN(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)/p+1
InChIKeyXGTCEGYTOBXYGF-UHFFFAOYSA-O
XLogP-0.46
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 8685029
N-[2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethyl]acetamide
CID 8686905
N-[2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide
CID 8754410
1-(5-bromothiophen-2-yl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 51143852
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
(2R)-3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8685016
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9298446
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
4-(bromomethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine
CID 80669253
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 9298516
1-(5-bromothiophen-2-yl)sulfonyl-N-(2-ethoxyethyl)piperidine-4-carboxamide
CID 78903052
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one
CID 60546194

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide (CID 8685028) is N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide is CC(=O)NCC[NH+]1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide?
The InChIKey is XGTCEGYTOBXYGF-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide?
N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide has a molecular weight of 397.34 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide is sourced from PubChem (CID 8685028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).