4-(2-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine

C18H18F3N3O4S — CID 134851934

IUPAC4-(2-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine
SMILESCc1ccccc1N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(C(F)(F)F)C1
InChIInChI=1S/C18H18F3N3O4S/c1-13-4-2-3-5-16(13)22-10-11-23(17(12-22)18(19,20)21)29(27,28)15-8-6-14(7-9-15)24(25)26/h2-9,17H,10-12H2,1H3
InChIKeyHWIUQLFVBZCEIN-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.35
Rot. Bonds4

About 4-(2-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine

4-(2-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine (PubChem CID 134851934) has the molecular formula C18H18F3N3O4S and a molecular weight of 429.42 g/mol. Its IUPAC name is 4-(2-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name4-(2-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine
PubChem CID134851934
Molecular FormulaC18H18F3N3O4S
Molecular Weight429.42 g/mol
Exact Mass429.10
IUPAC Name4-(2-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine
SMILESCc1ccccc1N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(C(F)(F)F)C1
InChIInChI=1S/C18H18F3N3O4S/c1-13-4-2-3-5-16(13)22-10-11-23(17(12-22)18(19,20)21)29(27,28)15-8-6-14(7-9-15)24(25)26/h2-9,17H,10-12H2,1H3
InChIKeyHWIUQLFVBZCEIN-UHFFFAOYSA-N
XLogP3.35
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine?
The IUPAC name of 4-(2-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine (CID 134851934) is 4-(2-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine.
What is the SMILES notation for 4-(2-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine?
The canonical SMILES for 4-(2-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine is Cc1ccccc1N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(C(F)(F)F)C1.
What is the InChIKey of 4-(2-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine?
The InChIKey is HWIUQLFVBZCEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4S/c1-13-4-2-3-5-16(13)22-10-11-23(17(12-22)18(19,20)21)29(27,28)15-8-6-14(7-9-15)24(25)26/h2-9,17H,10-12H2,1H3.
What are the key properties of 4-(2-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine?
4-(2-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine has a molecular weight of 429.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine is sourced from PubChem (CID 134851934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).