[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone

C29H26FN3O6S2 — CID 56645960

IUPAC[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)c1
InChIInChI=1S/C29H26FN3O6S2/c1-40(35,36)25-4-2-5-26(20-25)41(37,38)33-18-16-32(17-19-33)29(34)28-7-3-6-27(31-28)21-8-12-23(13-9-21)39-24-14-10-22(30)11-15-24/h2-15,20H,16-19H2,1H3
InChIKeyYKEHPVZQEQULHO-UHFFFAOYSA-N
MW595.67 g/mol
LogP4.23
Rot. Bonds7

About [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone

[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 56645960) has the molecular formula C29H26FN3O6S2 and a molecular weight of 595.67 g/mol. Its IUPAC name is [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID56645960
Molecular FormulaC29H26FN3O6S2
Molecular Weight595.67 g/mol
Exact Mass595.12
IUPAC Name[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)c1
InChIInChI=1S/C29H26FN3O6S2/c1-40(35,36)25-4-2-5-26(20-25)41(37,38)33-18-16-32(17-19-33)29(34)28-7-3-6-27(31-28)21-8-12-23(13-9-21)39-24-14-10-22(30)11-15-24/h2-15,20H,16-19H2,1H3
InChIKeyYKEHPVZQEQULHO-UHFFFAOYSA-N
XLogP4.23
TPSA113.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone (CID 56645960) is [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone is CS(=O)(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)c1.
What is the InChIKey of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is YKEHPVZQEQULHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O6S2/c1-40(35,36)25-4-2-5-26(20-25)41(37,38)33-18-16-32(17-19-33)29(34)28-7-3-6-27(31-28)21-8-12-23(13-9-21)39-24-14-10-22(30)11-15-24/h2-15,20H,16-19H2,1H3.
What are the key properties of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone?
[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 595.67 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 56645960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).