[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone

C25H32ClN3O3S — CID 4796055

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1
InChIInChI=1S/C25H32ClN3O3S/c1-19(2)20-6-8-24(9-7-20)33(31,32)29-12-10-21(11-13-29)25(30)28-16-14-27(15-17-28)23-5-3-4-22(26)18-23/h3-9,18-19,21H,10-17H2,1-2H3
InChIKeyOYNYYGRWTOVAJE-UHFFFAOYSA-N
MW490.07 g/mol
LogP4.21
Rot. Bonds5

About [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 4796055) has the molecular formula C25H32ClN3O3S and a molecular weight of 490.07 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID4796055
Molecular FormulaC25H32ClN3O3S
Molecular Weight490.07 g/mol
Exact Mass489.19
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1
InChIInChI=1S/C25H32ClN3O3S/c1-19(2)20-6-8-24(9-7-20)33(31,32)29-12-10-21(11-13-29)25(30)28-16-14-27(15-17-28)23-5-3-4-22(26)18-23/h3-9,18-19,21H,10-17H2,1-2H3
InChIKeyOYNYYGRWTOVAJE-UHFFFAOYSA-N
XLogP4.21
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.07
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone (CID 4796055) is [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone is CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is OYNYYGRWTOVAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3S/c1-19(2)20-6-8-24(9-7-20)33(31,32)29-12-10-21(11-13-29)25(30)28-16-14-27(15-17-28)23-5-3-4-22(26)18-23/h3-9,18-19,21H,10-17H2,1-2H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 490.07 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 4796055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).