4-(2,6-dimethylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine

C19H20F3N3O4S — CID 134851479

IUPAC4-(2,6-dimethylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine
SMILESCc1cccc(C)c1N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(C(F)(F)F)C1
InChIInChI=1S/C19H20F3N3O4S/c1-13-4-3-5-14(2)18(13)23-10-11-24(17(12-23)19(20,21)22)30(28,29)16-8-6-15(7-9-16)25(26)27/h3-9,17H,10-12H2,1-2H3
InChIKeyRVVMPLGEUNIKGT-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.65
Rot. Bonds4

About 4-(2,6-dimethylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine

4-(2,6-dimethylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine (PubChem CID 134851479) has the molecular formula C19H20F3N3O4S and a molecular weight of 443.45 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine
PubChem CID134851479
Molecular FormulaC19H20F3N3O4S
Molecular Weight443.45 g/mol
Exact Mass443.11
IUPAC Name4-(2,6-dimethylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine
SMILESCc1cccc(C)c1N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(C(F)(F)F)C1
InChIInChI=1S/C19H20F3N3O4S/c1-13-4-3-5-14(2)18(13)23-10-11-24(17(12-23)19(20,21)22)30(28,29)16-8-6-15(7-9-16)25(26)27/h3-9,17H,10-12H2,1-2H3
InChIKeyRVVMPLGEUNIKGT-UHFFFAOYSA-N
XLogP3.65
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.65
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-(2,6-dimethylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine?
The IUPAC name of 4-(2,6-dimethylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine (CID 134851479) is 4-(2,6-dimethylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine?
The canonical SMILES for 4-(2,6-dimethylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine is Cc1cccc(C)c1N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(C(F)(F)F)C1.
What is the InChIKey of 4-(2,6-dimethylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine?
The InChIKey is RVVMPLGEUNIKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4S/c1-13-4-3-5-14(2)18(13)23-10-11-24(17(12-23)19(20,21)22)30(28,29)16-8-6-15(7-9-16)25(26)27/h3-9,17H,10-12H2,1-2H3.
What are the key properties of 4-(2,6-dimethylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine?
4-(2,6-dimethylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine has a molecular weight of 443.45 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-1-(4-nitrophenyl)sulfonyl-2-(trifluoromethyl)piperazine is sourced from PubChem (CID 134851479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).