(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C19H19F3N2O3S — CID 8925108

IUPAC(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C19H19F3N2O3S/c1-14-4-2-5-15(12-14)18(25)23-8-10-24(11-9-23)28(26,27)17-7-3-6-16(13-17)19(20,21)22/h2-7,12-13H,8-11H2,1H3
InChIKeyIROIGMXOJMMWGK-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.16
Rot. Bonds3

About (3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 8925108) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is (3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID8925108
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC Name(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C19H19F3N2O3S/c1-14-4-2-5-15(12-14)18(25)23-8-10-24(11-9-23)28(26,27)17-7-3-6-16(13-17)19(20,21)22/h2-7,12-13H,8-11H2,1H3
InChIKeyIROIGMXOJMMWGK-UHFFFAOYSA-N
XLogP3.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
CID 30808114
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30796899
(4-methyl-3-pyrrol-1-ylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 16594122
[4-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 154851904
3-methyl-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]benzamide
CID 26870185
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 26202322
acetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162335740
1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26870263
(3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4812279
[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 27769595
[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26870232
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 8925108) is (3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of (3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is IROIGMXOJMMWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S/c1-14-4-2-5-15(12-14)18(25)23-8-10-24(11-9-23)28(26,27)17-7-3-6-16(13-17)19(20,21)22/h2-7,12-13H,8-11H2,1H3.
What are the key properties of (3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 412.43 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 8925108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).