(3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C19H19F3N2O3S — CID 4812279

IUPAC(3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C19H19F3N2O3S/c1-14-5-4-6-15(13-14)18(25)23-9-11-24(12-10-23)28(26,27)17-8-3-2-7-16(17)19(20,21)22/h2-8,13H,9-12H2,1H3
InChIKeyUBYITIAUICNLDW-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.16
Rot. Bonds3

About (3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

(3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 4812279) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is (3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID4812279
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC Name(3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C19H19F3N2O3S/c1-14-5-4-6-15(13-14)18(25)23-9-11-24(12-10-23)28(26,27)17-8-3-2-7-16(17)19(20,21)22/h2-8,13H,9-12H2,1H3
InChIKeyUBYITIAUICNLDW-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-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110798274
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925108
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 4807363
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
CID 30808114
(2-methylfuran-3-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8814511
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
(2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4807248
[(1S,2R)-2-methylcyclopropyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925234
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30796899
[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55862141
[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 112823143
(3-methylphenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110294263

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 4812279) is (3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1.
What is the InChIKey of (3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is UBYITIAUICNLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S/c1-14-5-4-6-15(13-14)18(25)23-9-11-24(12-10-23)28(26,27)17-8-3-2-7-16(17)19(20,21)22/h2-8,13H,9-12H2,1H3.
What are the key properties of (3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
(3-methylphenyl)-[4-[2-(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-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 4812279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).