1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol

C17H15F6N3O5S2 — CID 86670373

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESO=[N+]([O-])c1csc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C17H15F6N3O5S2/c18-16(19,20)15(27,17(21,22)23)11-1-3-12(4-2-11)24-5-7-25(8-6-24)33(30,31)14-9-13(10-32-14)26(28)29/h1-4,9-10,27H,5-8H2
InChIKeyFMFKQNUJOKINMC-UHFFFAOYSA-N
MW519.45 g/mol
LogP3.48
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 86670373) has the molecular formula C17H15F6N3O5S2 and a molecular weight of 519.45 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID86670373
Molecular FormulaC17H15F6N3O5S2
Molecular Weight519.45 g/mol
Exact Mass519.04
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESO=[N+]([O-])c1csc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C17H15F6N3O5S2/c18-16(19,20)15(27,17(21,22)23)11-1-3-12(4-2-11)24-5-7-25(8-6-24)33(30,31)14-9-13(10-32-14)26(28)29/h1-4,9-10,27H,5-8H2
InChIKeyFMFKQNUJOKINMC-UHFFFAOYSA-N
XLogP3.48
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 86670373) is 1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol is O=[N+]([O-])c1csc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is FMFKQNUJOKINMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N3O5S2/c18-16(19,20)15(27,17(21,22)23)11-1-3-12(4-2-11)24-5-7-25(8-6-24)33(30,31)14-9-13(10-32-14)26(28)29/h1-4,9-10,27H,5-8H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 519.45 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 86670373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).