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

C29H24F2N4O4S — CID 123572128

IUPAC[4-(4-fluoro-3-methanimidoylphenyl)sulfonylpiperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone
SMILES[H]/N=C/c1cc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)ccc1F
InChIInChI=1S/C29H24F2N4O4S/c30-22-6-10-24(11-7-22)39-23-8-4-20(5-9-23)27-2-1-3-28(33-27)29(36)34-14-16-35(17-15-34)40(37,38)25-12-13-26(31)21(18-25)19-32/h1-13,18-19,32H,14-17H2/b32-19+
InChIKeyNVCBZCZJXXNOQC-BIZUNTBRSA-N
MW562.60 g/mol
LogP4.96
Rot. Bonds7

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

[4-(4-fluoro-3-methanimidoylphenyl)sulfonylpiperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone (PubChem CID 123572128) has the molecular formula C29H24F2N4O4S and a molecular weight of 562.60 g/mol. Its IUPAC name is [4-(4-fluoro-3-methanimidoylphenyl)sulfonylpiperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(4-fluoro-3-methanimidoylphenyl)sulfonylpiperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone
PubChem CID123572128
Molecular FormulaC29H24F2N4O4S
Molecular Weight562.60 g/mol
Exact Mass562.15
IUPAC Name[4-(4-fluoro-3-methanimidoylphenyl)sulfonylpiperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone
SMILES[H]/N=C/c1cc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)ccc1F
InChIInChI=1S/C29H24F2N4O4S/c30-22-6-10-24(11-7-22)39-23-8-4-20(5-9-23)27-2-1-3-28(33-27)29(36)34-14-16-35(17-15-34)40(37,38)25-12-13-26(31)21(18-25)19-32/h1-13,18-19,32H,14-17H2/b32-19+
InChIKeyNVCBZCZJXXNOQC-BIZUNTBRSA-N
XLogP4.96
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonyl-2-methylbenzonitrile
CID 118553573
3-[4-[4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 66668737
methyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate
CID 66666760
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-phenoxyphenyl)pyrimidine
CID 46081952
[6-[4-(4-fluorophenoxy)phenyl]-4-piperidin-1-yl-2-pyridinyl]-piperazin-1-ylmethanone
CID 147614300
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 26766188
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
CID 126477329
[3-(difluoromethoxy)phenyl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26204321
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-2-ylphenyl)methanone;hydrochloride
CID 22709607
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38488057
[6-(4-methoxyphenyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211403
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-quinoxalin-2-ylmethanone
CID 7678415

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-3-methanimidoylphenyl)sulfonylpiperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone?
The IUPAC name of [4-(4-fluoro-3-methanimidoylphenyl)sulfonylpiperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone (CID 123572128) is [4-(4-fluoro-3-methanimidoylphenyl)sulfonylpiperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone.
What is the SMILES notation for [4-(4-fluoro-3-methanimidoylphenyl)sulfonylpiperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone?
The canonical SMILES for [4-(4-fluoro-3-methanimidoylphenyl)sulfonylpiperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone is [H]/N=C/c1cc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)ccc1F.
What is the InChIKey of [4-(4-fluoro-3-methanimidoylphenyl)sulfonylpiperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone?
The InChIKey is NVCBZCZJXXNOQC-BIZUNTBRSA-N. The full InChI is InChI=1S/C29H24F2N4O4S/c30-22-6-10-24(11-7-22)39-23-8-4-20(5-9-23)27-2-1-3-28(33-27)29(36)34-14-16-35(17-15-34)40(37,38)25-12-13-26(31)21(18-25)19-32/h1-13,18-19,32H,14-17H2/b32-19+.
What are the key properties of [4-(4-fluoro-3-methanimidoylphenyl)sulfonylpiperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone?
[4-(4-fluoro-3-methanimidoylphenyl)sulfonylpiperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone has a molecular weight of 562.60 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-3-methanimidoylphenyl)sulfonylpiperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone is sourced from PubChem (CID 123572128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).