[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone

C25H32ClN3O3S — CID 1307885

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c(C)c1
InChIInChI=1S/C25H32ClN3O3S/c1-18-15-19(2)24(20(3)16-18)33(31,32)29-9-7-21(8-10-29)25(30)28-13-11-27(12-14-28)23-6-4-5-22(26)17-23/h4-6,15-17,21H,7-14H2,1-3H3
InChIKeyUAGXDZDUXBBYML-UHFFFAOYSA-N
MW490.07 g/mol
LogP4.01
Rot. Bonds4

About [4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 1307885) 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-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID1307885
Molecular FormulaC25H32ClN3O3S
Molecular Weight490.07 g/mol
Exact Mass489.19
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c(C)c1
InChIInChI=1S/C25H32ClN3O3S/c1-18-15-19(2)24(20(3)16-18)33(31,32)29-9-7-21(8-10-29)25(30)28-13-11-27(12-14-28)23-6-4-5-22(26)17-23/h4-6,15-17,21H,7-14H2,1-3H3
InChIKeyUAGXDZDUXBBYML-UHFFFAOYSA-N
XLogP4.01
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.07
LogP ≤ 54.01
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-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone (CID 1307885) is [4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone is Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c(C)c1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is UAGXDZDUXBBYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3S/c1-18-15-19(2)24(20(3)16-18)33(31,32)29-9-7-21(8-10-29)25(30)28-13-11-27(12-14-28)23-6-4-5-22(26)17-23/h4-6,15-17,21H,7-14H2,1-3H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 490.07 g/mol, XLogP of 4.01, 4 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-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 1307885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).