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

C18H16F3N3O5S — CID 26203550

IUPAC[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H16F3N3O5S/c19-18(20,21)16-4-2-1-3-15(16)17(25)22-9-11-23(12-10-22)30(28,29)14-7-5-13(6-8-14)24(26)27/h1-8H,9-12H2
InChIKeyWYAIURHXZUKUDM-UHFFFAOYSA-N
MW443.40 g/mol
LogP2.76
Rot. Bonds4

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

[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 26203550) has the molecular formula C18H16F3N3O5S and a molecular weight of 443.40 g/mol. Its IUPAC name is [4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID26203550
Molecular FormulaC18H16F3N3O5S
Molecular Weight443.40 g/mol
Exact Mass443.08
IUPAC Name[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H16F3N3O5S/c19-18(20,21)16-4-2-1-3-15(16)17(25)22-9-11-23(12-10-22)30(28,29)14-7-5-13(6-8-14)24(26)27/h1-8H,9-12H2
InChIKeyWYAIURHXZUKUDM-UHFFFAOYSA-N
XLogP2.76
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 52.76
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-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 26203550) is [4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is WYAIURHXZUKUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O5S/c19-18(20,21)16-4-2-1-3-15(16)17(25)22-9-11-23(12-10-22)30(28,29)14-7-5-13(6-8-14)24(26)27/h1-8H,9-12H2.
What are the key properties of [4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 443.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 26203550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).