1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone

C21H21FN4O3S2 — CID 35040072

IUPAC1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1ncc(-c2ccccc2)[nH]1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H21FN4O3S2/c22-17-7-4-8-18(13-17)31(28,29)26-11-9-25(10-12-26)20(27)15-30-21-23-14-19(24-21)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,23,24)
InChIKeyKFUXEBLRPFSIBR-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.84
Rot. Bonds6

About 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone

1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone (PubChem CID 35040072) has the molecular formula C21H21FN4O3S2 and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone
PubChem CID35040072
Molecular FormulaC21H21FN4O3S2
Molecular Weight460.56 g/mol
Exact Mass460.10
IUPAC Name1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1ncc(-c2ccccc2)[nH]1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H21FN4O3S2/c22-17-7-4-8-18(13-17)31(28,29)26-11-9-25(10-12-26)20(27)15-30-21-23-14-19(24-21)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,23,24)
InChIKeyKFUXEBLRPFSIBR-UHFFFAOYSA-N
XLogP2.84
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-(azetidin-1-yl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 39044468
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
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2124489
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 26064309
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 4820420
2-cyclopentyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369541
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 26870827
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone
CID 26310098
2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8679846
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
3-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 42909139

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone (CID 35040072) is 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone is O=C(CSc1ncc(-c2ccccc2)[nH]1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone?
The InChIKey is KFUXEBLRPFSIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S2/c22-17-7-4-8-18(13-17)31(28,29)26-11-9-25(10-12-26)20(27)15-30-21-23-14-19(24-21)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,23,24).
What are the key properties of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone?
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone has a molecular weight of 460.56 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 35040072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).