1-[4-[4-[4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carbonyl]phenoxy]phenyl]ethanone

C22H22N4O5S — CID 166331069

IUPAC1-[4-[4-[4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carbonyl]phenoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccn[nH]4)CC3)cc2)cc1
InChIInChI=1S/C22H22N4O5S/c1-16(27)17-2-6-19(7-3-17)31-20-8-4-18(5-9-20)22(28)25-12-14-26(15-13-25)32(29,30)21-10-11-23-24-21/h2-11H,12-15H2,1H3,(H,23,24)
InChIKeyGDNVCHPHBUVKLH-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.55
Rot. Bonds6

About 1-[4-[4-[4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carbonyl]phenoxy]phenyl]ethanone

1-[4-[4-[4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carbonyl]phenoxy]phenyl]ethanone (PubChem CID 166331069) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-[4-[4-[4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carbonyl]phenoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carbonyl]phenoxy]phenyl]ethanone
PubChem CID166331069
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name1-[4-[4-[4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carbonyl]phenoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccn[nH]4)CC3)cc2)cc1
InChIInChI=1S/C22H22N4O5S/c1-16(27)17-2-6-19(7-3-17)31-20-8-4-18(5-9-20)22(28)25-12-14-26(15-13-25)32(29,30)21-10-11-23-24-21/h2-11H,12-15H2,1H3,(H,23,24)
InChIKeyGDNVCHPHBUVKLH-UHFFFAOYSA-N
XLogP2.55
TPSA112.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylsulfonylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 24517801
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 26868880
1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 8623677
1-[4-(piperazine-1-carbonyl)phenyl]ethanone
CID 82510195
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone
CID 17491479
(4-phenoxyphenyl)-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 71944089
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
N-(3-methylsulfanylpropyl)-4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carboxamide
CID 122154844
2-[4-[4-(4-fluorophenoxy)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679940
1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 18111865
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carbonyl]phenoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carbonyl]phenoxy]phenyl]ethanone (CID 166331069) is 1-[4-[4-[4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carbonyl]phenoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carbonyl]phenoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carbonyl]phenoxy]phenyl]ethanone is CC(=O)c1ccc(Oc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccn[nH]4)CC3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carbonyl]phenoxy]phenyl]ethanone?
The InChIKey is GDNVCHPHBUVKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-16(27)17-2-6-19(7-3-17)31-20-8-4-18(5-9-20)22(28)25-12-14-26(15-13-25)32(29,30)21-10-11-23-24-21/h2-11H,12-15H2,1H3,(H,23,24).
What are the key properties of 1-[4-[4-[4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carbonyl]phenoxy]phenyl]ethanone?
1-[4-[4-[4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carbonyl]phenoxy]phenyl]ethanone has a molecular weight of 454.51 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carbonyl]phenoxy]phenyl]ethanone is sourced from PubChem (CID 166331069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).