1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one

C28H36Cl2N4O3S — CID 11071954

IUPAC1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
SMILESCS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(Cc4ccccc4)C3)C2)CC1
InChIInChI=1S/C28H36Cl2N4O3S/c1-38(36,37)34-15-13-32(14-16-34)24-19-31(20-24)12-11-28(23-7-8-25(29)26(30)17-23)10-9-27(35)33(21-28)18-22-5-3-2-4-6-22/h2-8,17,24H,9-16,18-21H2,1H3
InChIKeyFVLSQIULWKLDJE-UHFFFAOYSA-N
MW579.59 g/mol
LogP3.71
Rot. Bonds8

About 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one

1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one (PubChem CID 11071954) has the molecular formula C28H36Cl2N4O3S and a molecular weight of 579.59 g/mol. Its IUPAC name is 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
PubChem CID11071954
Molecular FormulaC28H36Cl2N4O3S
Molecular Weight579.59 g/mol
Exact Mass578.19
IUPAC Name1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
SMILESCS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(Cc4ccccc4)C3)C2)CC1
InChIInChI=1S/C28H36Cl2N4O3S/c1-38(36,37)34-15-13-32(14-16-34)24-19-31(20-24)12-11-28(23-7-8-25(29)26(30)17-23)10-9-27(35)33(21-28)18-22-5-3-2-4-6-22/h2-8,17,24H,9-16,18-21H2,1H3
InChIKeyFVLSQIULWKLDJE-UHFFFAOYSA-N
XLogP3.71
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.59
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one?
The IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one (CID 11071954) is 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one.
What is the SMILES notation for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one?
The canonical SMILES for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one is CS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(Cc4ccccc4)C3)C2)CC1.
What is the InChIKey of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one?
The InChIKey is FVLSQIULWKLDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N4O3S/c1-38(36,37)34-15-13-32(14-16-34)24-19-31(20-24)12-11-28(23-7-8-25(29)26(30)17-23)10-9-27(35)33(21-28)18-22-5-3-2-4-6-22/h2-8,17,24H,9-16,18-21H2,1H3.
What are the key properties of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one?
1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one has a molecular weight of 579.59 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one is sourced from PubChem (CID 11071954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).