1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone

C18H17BrF2N2O3S2 — CID 26310098

IUPAC1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(F)cc1F)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C18H17BrF2N2O3S2/c19-13-2-1-3-15(10-13)28(25,26)23-8-6-22(7-9-23)18(24)12-27-17-5-4-14(20)11-16(17)21/h1-5,10-11H,6-9,12H2
InChIKeyRHRBTLBFZGYXSK-UHFFFAOYSA-N
MW491.38 g/mol
LogP3.35
Rot. Bonds5

About 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone

1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone (PubChem CID 26310098) has the molecular formula C18H17BrF2N2O3S2 and a molecular weight of 491.38 g/mol. Its IUPAC name is 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone
PubChem CID26310098
Molecular FormulaC18H17BrF2N2O3S2
Molecular Weight491.38 g/mol
Exact Mass489.98
IUPAC Name1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(F)cc1F)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C18H17BrF2N2O3S2/c19-13-2-1-3-15(10-13)28(25,26)23-8-6-22(7-9-23)18(24)12-27-17-5-4-14(20)11-16(17)21/h1-5,10-11H,6-9,12H2
InChIKeyRHRBTLBFZGYXSK-UHFFFAOYSA-N
XLogP3.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone
CID 26312773
2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24572169
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 26559299
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 26870827
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 9369660
2-(4-chlorophenyl)sulfanyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18164606
2-(2,4-difluorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 18093106
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24635421
N-[2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 55634596
2-(2,4-difluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43393816
2-(4-bromophenyl)sulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16564463
1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 26558603

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone?
The IUPAC name of 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone (CID 26310098) is 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone is O=C(CSc1ccc(F)cc1F)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone?
The InChIKey is RHRBTLBFZGYXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N2O3S2/c19-13-2-1-3-15(10-13)28(25,26)23-8-6-22(7-9-23)18(24)12-27-17-5-4-14(20)11-16(17)21/h1-5,10-11H,6-9,12H2.
What are the key properties of 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone?
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone has a molecular weight of 491.38 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone is sourced from PubChem (CID 26310098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).