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

C17H16ClF3N4O4S — CID 2741631

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClF3N4O4S/c1-11-2-3-13(9-15(11)25(26)27)30(28,29)24-6-4-23(5-7-24)16-14(18)8-12(10-22-16)17(19,20)21/h2-3,8-10H,4-7H2,1H3
InChIKeyPDHGPIDGQGGCNV-UHFFFAOYSA-N
MW464.85 g/mol
LogP3.48
Rot. Bonds4

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

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine (PubChem CID 2741631) has the molecular formula C17H16ClF3N4O4S and a molecular weight of 464.85 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine
PubChem CID2741631
Molecular FormulaC17H16ClF3N4O4S
Molecular Weight464.85 g/mol
Exact Mass464.05
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClF3N4O4S/c1-11-2-3-13(9-15(11)25(26)27)30(28,29)24-6-4-23(5-7-24)16-14(18)8-12(10-22-16)17(19,20)21/h2-3,8-10H,4-7H2,1H3
InChIKeyPDHGPIDGQGGCNV-UHFFFAOYSA-N
XLogP3.48
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.85
LogP ≤ 53.48
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-methyl-3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine (CID 2741631) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine is Cc1ccc(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine?
The InChIKey is PDHGPIDGQGGCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O4S/c1-11-2-3-13(9-15(11)25(26)27)30(28,29)24-6-4-23(5-7-24)16-14(18)8-12(10-22-16)17(19,20)21/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine has a molecular weight of 464.85 g/mol, XLogP of 3.48, 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-methyl-3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 2741631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).