[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C24H29N3O6S — CID 29405730

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1
InChIInChI=1S/C24H29N3O6S/c1-32-21-8-6-20(7-9-21)25-14-16-26(17-15-25)23(28)18-33-24(29)19-4-10-22(11-5-19)34(30,31)27-12-2-3-13-27/h4-11H,2-3,12-18H2,1H3
InChIKeyKWDQFKINVOHYNE-UHFFFAOYSA-N
MW487.58 g/mol
LogP1.99
Rot. Bonds7

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 29405730) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID29405730
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1
InChIInChI=1S/C24H29N3O6S/c1-32-21-8-6-20(7-9-21)25-14-16-26(17-15-25)23(28)18-33-24(29)19-4-10-22(11-5-19)34(30,31)27-12-2-3-13-27/h4-11H,2-3,12-18H2,1H3
InChIKeyKWDQFKINVOHYNE-UHFFFAOYSA-N
XLogP1.99
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377104
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 55918908
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 45374724
ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate
CID 3153448
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 9045580
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23909862

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 29405730) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is KWDQFKINVOHYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-32-21-8-6-20(7-9-21)25-14-16-26(17-15-25)23(28)18-33-24(29)19-4-10-22(11-5-19)34(30,31)27-12-2-3-13-27/h4-11H,2-3,12-18H2,1H3.
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 487.58 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 29405730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).