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

C17H15ClF3N3O4S — CID 2797832

IUPAC1-(4-chlorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H15ClF3N3O4S/c18-13-2-4-14(5-3-13)29(27,28)23-9-7-22(8-10-23)15-6-1-12(17(19,20)21)11-16(15)24(25)26/h1-6,11H,7-10H2
InChIKeyJYGUKDMULXZTLD-UHFFFAOYSA-N
MW449.84 g/mol
LogP3.78
Rot. Bonds4

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

1-(4-chlorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 2797832) has the molecular formula C17H15ClF3N3O4S and a molecular weight of 449.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
PubChem CID2797832
Molecular FormulaC17H15ClF3N3O4S
Molecular Weight449.84 g/mol
Exact Mass449.04
IUPAC Name1-(4-chlorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H15ClF3N3O4S/c18-13-2-4-14(5-3-13)29(27,28)23-9-7-22(8-10-23)15-6-1-12(17(19,20)21)11-16(15)24(25)26/h1-6,11H,7-10H2
InChIKeyJYGUKDMULXZTLD-UHFFFAOYSA-N
XLogP3.78
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.84
LogP ≤ 53.78
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-chlorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (CID 2797832) is 1-(4-chlorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is JYGUKDMULXZTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O4S/c18-13-2-4-14(5-3-13)29(27,28)23-9-7-22(8-10-23)15-6-1-12(17(19,20)21)11-16(15)24(25)26/h1-6,11H,7-10H2.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
1-(4-chlorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 449.84 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 2797832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).