[4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C26H24F3N3O6S — CID 68516324

IUPAC[4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C26H24F3N3O6S/c1-17-3-4-18(2)23(15-17)38-22-10-9-21(32(34)35)16-24(22)39(36,37)31-13-11-30(12-14-31)25(33)19-5-7-20(8-6-19)26(27,28)29/h3-10,15-16H,11-14H2,1-2H3
InChIKeySMUGVTPAXBILFS-UHFFFAOYSA-N
MW563.55 g/mol
LogP5.17
Rot. Bonds6

About [4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 68516324) has the molecular formula C26H24F3N3O6S and a molecular weight of 563.55 g/mol. Its IUPAC name is [4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID68516324
Molecular FormulaC26H24F3N3O6S
Molecular Weight563.55 g/mol
Exact Mass563.13
IUPAC Name[4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C26H24F3N3O6S/c1-17-3-4-18(2)23(15-17)38-22-10-9-21(32(34)35)16-24(22)39(36,37)31-13-11-30(12-14-31)25(33)19-5-7-20(8-6-19)26(27,28)29/h3-10,15-16H,11-14H2,1-2H3
InChIKeySMUGVTPAXBILFS-UHFFFAOYSA-N
XLogP5.17
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.55
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55862141
(4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 78870369
1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260842
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 38117950
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 26868415
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 175467274
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 55684944
(4-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181722
1-(2,5-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 5034124
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 38118061

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 68516324) is [4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1ccc(C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of [4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is SMUGVTPAXBILFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O6S/c1-17-3-4-18(2)23(15-17)38-22-10-9-21(32(34)35)16-24(22)39(36,37)31-13-11-30(12-14-31)25(33)19-5-7-20(8-6-19)26(27,28)29/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of [4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 563.55 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 68516324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).