[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone

C13H17BrN2O5S3 — CID 55414937

IUPAC[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H17BrN2O5S3/c14-11-1-2-12(22-11)24(20,21)16-6-4-15(5-7-16)13(17)10-3-8-23(18,19)9-10/h1-2,10H,3-9H2
InChIKeySDKSCFJRYVHCFX-UHFFFAOYSA-N
MW457.39 g/mol
LogP0.78
Rot. Bonds3

About [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone

[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 55414937) has the molecular formula C13H17BrN2O5S3 and a molecular weight of 457.39 g/mol. Its IUPAC name is [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
PubChem CID55414937
Molecular FormulaC13H17BrN2O5S3
Molecular Weight457.39 g/mol
Exact Mass455.95
IUPAC Name[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H17BrN2O5S3/c14-11-1-2-12(22-11)24(20,21)16-6-4-15(5-7-16)13(17)10-3-8-23(18,19)9-10/h1-2,10H,3-9H2
InChIKeySDKSCFJRYVHCFX-UHFFFAOYSA-N
XLogP0.78
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone with MolForge

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 9087043
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 9087044
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
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1-(5-bromothiophen-2-yl)sulfonylazepane
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[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 92906236
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9298446
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 112766465
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 9298516
[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 43043075
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 31137350
(1-benzylpyrrolidin-2-yl)-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone (CID 55414937) is [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone is O=C(C1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is SDKSCFJRYVHCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5S3/c14-11-1-2-12(22-11)24(20,21)16-6-4-15(5-7-16)13(17)10-3-8-23(18,19)9-10/h1-2,10H,3-9H2.
What are the key properties of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 457.39 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 55414937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).