1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-nitrophenyl)sulfonylpiperazine

C16H14ClF3N4O4S — CID 2741629

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C16H14ClF3N4O4S/c17-14-9-11(16(18,19)20)10-21-15(14)22-5-7-23(8-6-22)29(27,28)13-3-1-12(2-4-13)24(25)26/h1-4,9-10H,5-8H2
InChIKeyFQWOPYSOTJVUJP-UHFFFAOYSA-N
MW450.83 g/mol
LogP3.17
Rot. Bonds4

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-nitrophenyl)sulfonylpiperazine

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-nitrophenyl)sulfonylpiperazine (PubChem CID 2741629) has the molecular formula C16H14ClF3N4O4S and a molecular weight of 450.83 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-nitrophenyl)sulfonylpiperazine
PubChem CID2741629
Molecular FormulaC16H14ClF3N4O4S
Molecular Weight450.83 g/mol
Exact Mass450.04
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C16H14ClF3N4O4S/c17-14-9-11(16(18,19)20)10-21-15(14)22-5-7-23(8-6-22)29(27,28)13-3-1-12(2-4-13)24(25)26/h1-4,9-10H,5-8H2
InChIKeyFQWOPYSOTJVUJP-UHFFFAOYSA-N
XLogP3.17
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.83
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-nitrophenyl)sulfonylpiperazine (CID 2741629) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The InChIKey is FQWOPYSOTJVUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O4S/c17-14-9-11(16(18,19)20)10-21-15(14)22-5-7-23(8-6-22)29(27,28)13-3-1-12(2-4-13)24(25)26/h1-4,9-10H,5-8H2.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-nitrophenyl)sulfonylpiperazine?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-nitrophenyl)sulfonylpiperazine has a molecular weight of 450.83 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 2741629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).