[4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone

C22H26N2O4S — CID 39906268

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1CCN(S(=O)(=O)c2ccccc2)CC1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C22H26N2O4S/c25-21(22(11-17-28-18-12-22)19-7-3-1-4-8-19)23-13-15-24(16-14-23)29(26,27)20-9-5-2-6-10-20/h1-10H,11-18H2
InChIKeyBICDSJUKTBJLCG-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.27
Rot. Bonds4

About [4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone

[4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone (PubChem CID 39906268) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
PubChem CID39906268
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1CCN(S(=O)(=O)c2ccccc2)CC1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C22H26N2O4S/c25-21(22(11-17-28-18-12-22)19-7-3-1-4-8-19)23-13-15-24(16-14-23)29(26,27)20-9-5-2-6-10-20/h1-10H,11-18H2
InChIKeyBICDSJUKTBJLCG-UHFFFAOYSA-N
XLogP2.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclobutyl]methanone
CID 46561290
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 26203857
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-phenyloxane-4-carboxamide
CID 55668918
methyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 55667992
1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone
CID 55434824
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-phenyloxan-4-yl)methanone
CID 71785131
[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 122335188
(1-aminocyclopentyl)-[4-(benzenesulfonyl)piperazin-1-yl]methanone
CID 119265347
(1-aminocyclohexyl)-[4-(benzenesulfonyl)piperazin-1-yl]methanone;hydrochloride
CID 119265360
(4-phenyloxan-4-yl)-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121018084
[4-(2,4-dimethylphenyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 53369928
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-[4-(4-fluorophenyl)oxan-4-yl]methanone
CID 60582683

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone (CID 39906268) is [4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone is O=C(N1CCN(S(=O)(=O)c2ccccc2)CC1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone?
The InChIKey is BICDSJUKTBJLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c25-21(22(11-17-28-18-12-22)19-7-3-1-4-8-19)23-13-15-24(16-14-23)29(26,27)20-9-5-2-6-10-20/h1-10H,11-18H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone has a molecular weight of 414.53 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone is sourced from PubChem (CID 39906268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).