5-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonyl-2-methylbenzonitrile

C30H25FN4O4S — CID 118553573

IUPAC5-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonyl-2-methylbenzonitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)cc1C#N
InChIInChI=1S/C30H25FN4O4S/c1-21-5-14-27(19-23(21)20-32)40(37,38)35-17-15-34(16-18-35)30(36)29-4-2-3-28(33-29)22-6-10-25(11-7-22)39-26-12-8-24(31)9-13-26/h2-14,19H,15-18H2,1H3
InChIKeyXENIFZKXGJBYNQ-UHFFFAOYSA-N
MW556.62 g/mol
LogP5.01
Rot. Bonds6

About 5-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonyl-2-methylbenzonitrile

5-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonyl-2-methylbenzonitrile (PubChem CID 118553573) has the molecular formula C30H25FN4O4S and a molecular weight of 556.62 g/mol. Its IUPAC name is 5-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonyl-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonyl-2-methylbenzonitrile
PubChem CID118553573
Molecular FormulaC30H25FN4O4S
Molecular Weight556.62 g/mol
Exact Mass556.16
IUPAC Name5-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonyl-2-methylbenzonitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)cc1C#N
InChIInChI=1S/C30H25FN4O4S/c1-21-5-14-27(19-23(21)20-32)40(37,38)35-17-15-34(16-18-35)30(36)29-4-2-3-28(33-29)22-6-10-25(11-7-22)39-26-12-8-24(31)9-13-26/h2-14,19H,15-18H2,1H3
InChIKeyXENIFZKXGJBYNQ-UHFFFAOYSA-N
XLogP5.01
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-fluoro-3-methanimidoylphenyl)sulfonylpiperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone
CID 123572128
3-[4-[4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 66668737
2-[4-[4-(4-fluorophenoxy)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679940
[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 39634194
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 39636324
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
CID 126477329
methyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate
CID 66666760
2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
CID 78876772
(1,5-dimethylpyrazol-3-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 78904623
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 26766188
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-phenoxyphenyl)pyrimidine
CID 46081952

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonyl-2-methylbenzonitrile?
The IUPAC name of 5-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonyl-2-methylbenzonitrile (CID 118553573) is 5-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonyl-2-methylbenzonitrile.
What is the SMILES notation for 5-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonyl-2-methylbenzonitrile?
The canonical SMILES for 5-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonyl-2-methylbenzonitrile is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)cc1C#N.
What is the InChIKey of 5-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonyl-2-methylbenzonitrile?
The InChIKey is XENIFZKXGJBYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O4S/c1-21-5-14-27(19-23(21)20-32)40(37,38)35-17-15-34(16-18-35)30(36)29-4-2-3-28(33-29)22-6-10-25(11-7-22)39-26-12-8-24(31)9-13-26/h2-14,19H,15-18H2,1H3.
What are the key properties of 5-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonyl-2-methylbenzonitrile?
5-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonyl-2-methylbenzonitrile has a molecular weight of 556.62 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonyl-2-methylbenzonitrile is sourced from PubChem (CID 118553573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).