1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone

C11H15BrN2O3S3 — CID 9298446

IUPAC1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C11H15BrN2O3S3/c1-18-8-10(15)13-4-6-14(7-5-13)20(16,17)11-3-2-9(12)19-11/h2-3H,4-8H2,1H3
InChIKeyANFMOKGOCGNFPI-UHFFFAOYSA-N
MW399.36 g/mol
LogP1.71
Rot. Bonds4

About 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone

1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone (PubChem CID 9298446) has the molecular formula C11H15BrN2O3S3 and a molecular weight of 399.36 g/mol. Its IUPAC name is 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
PubChem CID9298446
Molecular FormulaC11H15BrN2O3S3
Molecular Weight399.36 g/mol
Exact Mass397.94
IUPAC Name1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C11H15BrN2O3S3/c1-18-8-10(15)13-4-6-14(7-5-13)20(16,17)11-3-2-9(12)19-11/h2-3H,4-8H2,1H3
InChIKeyANFMOKGOCGNFPI-UHFFFAOYSA-N
XLogP1.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone
CID 55774135
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 17145704
1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705093
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 9298516
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 112766465
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one
CID 60546194
1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 166406230
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 8685029
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone (CID 9298446) is 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone?
The InChIKey is ANFMOKGOCGNFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S3/c1-18-8-10(15)13-4-6-14(7-5-13)20(16,17)11-3-2-9(12)19-11/h2-3H,4-8H2,1H3.
What are the key properties of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone?
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone has a molecular weight of 399.36 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 9298446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).