1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromophenyl)sulfanylethanone

C18H19BrN2O3S2 — CID 2641842

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H19BrN2O3S2/c19-15-6-8-16(9-7-15)25-14-18(22)20-10-12-21(13-11-20)26(23,24)17-4-2-1-3-5-17/h1-9H,10-14H2
InChIKeySMQZPUFGBJIXNZ-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.07
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromophenyl)sulfanylethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromophenyl)sulfanylethanone (PubChem CID 2641842) has the molecular formula C18H19BrN2O3S2 and a molecular weight of 455.40 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromophenyl)sulfanylethanone
PubChem CID2641842
Molecular FormulaC18H19BrN2O3S2
Molecular Weight455.40 g/mol
Exact Mass454.00
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H19BrN2O3S2/c19-15-6-8-16(9-7-15)25-14-18(22)20-10-12-21(13-11-20)26(23,24)17-4-2-1-3-5-17/h1-9H,10-14H2
InChIKeySMQZPUFGBJIXNZ-UHFFFAOYSA-N
XLogP3.07
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromophenyl)sulfanylethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromophenyl)sulfanylethanone (CID 2641842) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromophenyl)sulfanylethanone is O=C(CSc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromophenyl)sulfanylethanone?
The InChIKey is SMQZPUFGBJIXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S2/c19-15-6-8-16(9-7-15)25-14-18(22)20-10-12-21(13-11-20)26(23,24)17-4-2-1-3-5-17/h1-9H,10-14H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromophenyl)sulfanylethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromophenyl)sulfanylethanone has a molecular weight of 455.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromophenyl)sulfanylethanone is sourced from PubChem (CID 2641842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).