1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone

C19H26F4N4O3S — CID 112826169

IUPAC1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CN1CCCN(CC(F)(F)F)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H26F4N4O3S/c20-16-3-1-4-17(13-16)31(29,30)27-11-9-26(10-12-27)18(28)14-24-5-2-6-25(8-7-24)15-19(21,22)23/h1,3-4,13H,2,5-12,14-15H2
InChIKeyJWAJENXNHVOHSN-UHFFFAOYSA-N
MW466.50 g/mol
LogP1.23
Rot. Bonds5

About 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone

1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 112826169) has the molecular formula C19H26F4N4O3S and a molecular weight of 466.50 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID112826169
Molecular FormulaC19H26F4N4O3S
Molecular Weight466.50 g/mol
Exact Mass466.17
IUPAC Name1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CN1CCCN(CC(F)(F)F)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H26F4N4O3S/c20-16-3-1-4-17(13-16)31(29,30)27-11-9-26(10-12-27)18(28)14-24-5-2-6-25(8-7-24)15-19(21,22)23/h1,3-4,13H,2,5-12,14-15H2
InChIKeyJWAJENXNHVOHSN-UHFFFAOYSA-N
XLogP1.23
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8679846
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
CID 112826190
2-cyclopentyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369541
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 55512311
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
propan-2-yl 2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetate
CID 26011512
N-(3-fluorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4824691
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 51484112
2-(4-methylpiperidin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 78822372
2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35386227
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 4820420
N-cyclopropyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27664766

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone (CID 112826169) is 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone is O=C(CN1CCCN(CC(F)(F)F)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is JWAJENXNHVOHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F4N4O3S/c20-16-3-1-4-17(13-16)31(29,30)27-11-9-26(10-12-27)18(28)14-24-5-2-6-25(8-7-24)15-19(21,22)23/h1,3-4,13H,2,5-12,14-15H2.
What are the key properties of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 466.50 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 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-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 112826169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).