[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone

C24H28Cl2N2O4S — CID 22397436

IUPAC[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIInChI=1S/C24H28Cl2N2O4S/c1-33(30,31)21-4-2-3-17(15-21)24(29)28-11-7-18(8-12-28)27-13-9-19(10-14-27)32-20-5-6-22(25)23(26)16-20/h2-6,15-16,18-19H,7-14H2,1H3
InChIKeyUEMKNKCKJCNUSX-UHFFFAOYSA-N
MW511.47 g/mol
LogP4.54
Rot. Bonds5

About [4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone

[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 22397436) has the molecular formula C24H28Cl2N2O4S and a molecular weight of 511.47 g/mol. Its IUPAC name is [4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID22397436
Molecular FormulaC24H28Cl2N2O4S
Molecular Weight511.47 g/mol
Exact Mass510.11
IUPAC Name[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIInChI=1S/C24H28Cl2N2O4S/c1-33(30,31)21-4-2-3-17(15-21)24(29)28-11-7-18(8-12-28)27-13-9-19(10-14-27)32-20-5-6-22(25)23(26)16-20/h2-6,15-16,18-19H,7-14H2,1H3
InChIKeyUEMKNKCKJCNUSX-UHFFFAOYSA-N
XLogP4.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone (CID 22397436) is [4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone is CS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1.
What is the InChIKey of [4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is UEMKNKCKJCNUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O4S/c1-33(30,31)21-4-2-3-17(15-21)24(29)28-11-7-18(8-12-28)27-13-9-19(10-14-27)32-20-5-6-22(25)23(26)16-20/h2-6,15-16,18-19H,7-14H2,1H3.
What are the key properties of [4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 511.47 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 22397436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).