1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

C18H18F3N3O4S — CID 2894909

IUPAC1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C18H18F3N3O4S/c1-13-2-5-15(6-3-13)29(27,28)23-10-8-22(9-11-23)16-7-4-14(18(19,20)21)12-17(16)24(25)26/h2-7,12H,8-11H2,1H3
InChIKeyNGWOXLWQPABTCM-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.43
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 2894909) has the molecular formula C18H18F3N3O4S and a molecular weight of 429.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
PubChem CID2894909
Molecular FormulaC18H18F3N3O4S
Molecular Weight429.42 g/mol
Exact Mass429.10
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C18H18F3N3O4S/c1-13-2-5-15(6-3-13)29(27,28)23-10-8-22(9-11-23)16-7-4-14(18(19,20)21)12-17(16)24(25)26/h2-7,12H,8-11H2,1H3
InChIKeyNGWOXLWQPABTCM-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
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 1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (CID 2894909) is 1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is NGWOXLWQPABTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4S/c1-13-2-5-15(6-3-13)29(27,28)23-10-8-22(9-11-23)16-7-4-14(18(19,20)21)12-17(16)24(25)26/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 429.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 2894909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).