3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C18H19F3N4O3S — CID 91631506

IUPAC3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C18H19F3N4O3S/c19-18(20,21)15-12-16(23-13-22-15)24-7-9-25(10-8-24)17(26)6-11-29(27,28)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2
InChIKeyKPNSZQIWKMULLH-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.01
Rot. Bonds5

About 3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 91631506) has the molecular formula C18H19F3N4O3S and a molecular weight of 428.44 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID91631506
Molecular FormulaC18H19F3N4O3S
Molecular Weight428.44 g/mol
Exact Mass428.11
IUPAC Name3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C18H19F3N4O3S/c19-18(20,21)15-12-16(23-13-22-15)24-7-9-25(10-8-24)17(26)6-11-29(27,28)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2
InChIKeyKPNSZQIWKMULLH-UHFFFAOYSA-N
XLogP2.01
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

(2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 99754097
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91631571
2-(1H-indol-3-ylsulfanyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91817827
3-(benzenesulfonyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 2424550
3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2265194
3-(4-fluorophenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 7177743
3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115492
3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 17310128
(4-chlorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91892346
3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one
CID 90647700
3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 91631506) is 3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is KPNSZQIWKMULLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3S/c19-18(20,21)15-12-16(23-13-22-15)24-7-9-25(10-8-24)17(26)6-11-29(27,28)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2.
What are the key properties of 3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 428.44 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 91631506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).