1-[4-(4-chlorophenyl)sulfanyl-3,5,6-trifluoro-2-pyridinyl]-4-(4-methoxyphenyl)sulfonylpiperazine

C22H19ClF3N3O3S2 — CID 4915911

IUPAC1-[4-(4-chlorophenyl)sulfanyl-3,5,6-trifluoro-2-pyridinyl]-4-(4-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc(F)c(F)c(Sc4ccc(Cl)cc4)c3F)CC2)cc1
InChIInChI=1S/C22H19ClF3N3O3S2/c1-32-15-4-8-17(9-5-15)34(30,31)29-12-10-28(11-13-29)22-19(25)20(18(24)21(26)27-22)33-16-6-2-14(23)3-7-16/h2-9H,10-13H2,1H3
InChIKeyOCQQYTAPYDZKFH-UHFFFAOYSA-N
MW529.99 g/mol
LogP4.82
Rot. Bonds6

About 1-[4-(4-chlorophenyl)sulfanyl-3,5,6-trifluoro-2-pyridinyl]-4-(4-methoxyphenyl)sulfonylpiperazine

1-[4-(4-chlorophenyl)sulfanyl-3,5,6-trifluoro-2-pyridinyl]-4-(4-methoxyphenyl)sulfonylpiperazine (PubChem CID 4915911) has the molecular formula C22H19ClF3N3O3S2 and a molecular weight of 529.99 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfanyl-3,5,6-trifluoro-2-pyridinyl]-4-(4-methoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfanyl-3,5,6-trifluoro-2-pyridinyl]-4-(4-methoxyphenyl)sulfonylpiperazine
PubChem CID4915911
Molecular FormulaC22H19ClF3N3O3S2
Molecular Weight529.99 g/mol
Exact Mass529.05
IUPAC Name1-[4-(4-chlorophenyl)sulfanyl-3,5,6-trifluoro-2-pyridinyl]-4-(4-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc(F)c(F)c(Sc4ccc(Cl)cc4)c3F)CC2)cc1
InChIInChI=1S/C22H19ClF3N3O3S2/c1-32-15-4-8-17(9-5-15)34(30,31)29-12-10-28(11-13-29)22-19(25)20(18(24)21(26)27-22)33-16-6-2-14(23)3-7-16/h2-9H,10-13H2,1H3
InChIKeyOCQQYTAPYDZKFH-UHFFFAOYSA-N
XLogP4.82
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.99
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfanyl-3,5,6-trifluoro-2-pyridinyl]-4-(4-methoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfanyl-3,5,6-trifluoro-2-pyridinyl]-4-(4-methoxyphenyl)sulfonylpiperazine (CID 4915911) is 1-[4-(4-chlorophenyl)sulfanyl-3,5,6-trifluoro-2-pyridinyl]-4-(4-methoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfanyl-3,5,6-trifluoro-2-pyridinyl]-4-(4-methoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfanyl-3,5,6-trifluoro-2-pyridinyl]-4-(4-methoxyphenyl)sulfonylpiperazine is COc1ccc(S(=O)(=O)N2CCN(c3nc(F)c(F)c(Sc4ccc(Cl)cc4)c3F)CC2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfanyl-3,5,6-trifluoro-2-pyridinyl]-4-(4-methoxyphenyl)sulfonylpiperazine?
The InChIKey is OCQQYTAPYDZKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3S2/c1-32-15-4-8-17(9-5-15)34(30,31)29-12-10-28(11-13-29)22-19(25)20(18(24)21(26)27-22)33-16-6-2-14(23)3-7-16/h2-9H,10-13H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)sulfanyl-3,5,6-trifluoro-2-pyridinyl]-4-(4-methoxyphenyl)sulfonylpiperazine?
1-[4-(4-chlorophenyl)sulfanyl-3,5,6-trifluoro-2-pyridinyl]-4-(4-methoxyphenyl)sulfonylpiperazine has a molecular weight of 529.99 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfanyl-3,5,6-trifluoro-2-pyridinyl]-4-(4-methoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 4915911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).