1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine

C21H27N3O5S2 — CID 1168311

IUPAC1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1
InChIInChI=1S/C21H27N3O5S2/c1-29-19-6-4-18(5-7-19)22-14-16-24(17-15-22)31(27,28)21-10-8-20(9-11-21)30(25,26)23-12-2-3-13-23/h4-11H,2-3,12-17H2,1H3
InChIKeyOUXNJRUIUSNWAR-UHFFFAOYSA-N
MW465.60 g/mol
LogP1.99
Rot. Bonds6

About 1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine

1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine (PubChem CID 1168311) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
PubChem CID1168311
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC Name1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1
InChIInChI=1S/C21H27N3O5S2/c1-29-19-6-4-18(5-7-19)22-14-16-24(17-15-22)31(27,28)21-10-8-20(9-11-21)30(25,26)23-12-2-3-13-23/h4-11H,2-3,12-17H2,1H3
InChIKeyOUXNJRUIUSNWAR-UHFFFAOYSA-N
XLogP1.99
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
1-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazine
CID 1166949
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401
1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride
CID 146051612
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29405730
1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine
CID 55559198
5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 133352225

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine (CID 1168311) is 1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine is COc1ccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine?
The InChIKey is OUXNJRUIUSNWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-29-19-6-4-18(5-7-19)22-14-16-24(17-15-22)31(27,28)21-10-8-20(9-11-21)30(25,26)23-12-2-3-13-23/h4-11H,2-3,12-17H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine?
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine has a molecular weight of 465.60 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine is sourced from PubChem (CID 1168311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).