3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(4-methylsulfonylphenyl)piperidin-4-yl]methyl]benzamide

C29H32Cl2N2O5S — CID 11410761

IUPAC3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(4-methylsulfonylphenyl)piperidin-4-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H32Cl2N2O5S/c1-37-27-10-4-22(17-28(27)38-16-13-21-3-5-23(30)18-26(21)31)29(34)32-19-20-11-14-33(15-12-20)24-6-8-25(9-7-24)39(2,35)36/h3-10,17-18,20H,11-16,19H2,1-2H3,(H,32,34)
InChIKeyZUSSCGJVSNYDJG-UHFFFAOYSA-N
MW591.56 g/mol
LogP5.67
Rot. Bonds10

About 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(4-methylsulfonylphenyl)piperidin-4-yl]methyl]benzamide

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(4-methylsulfonylphenyl)piperidin-4-yl]methyl]benzamide (PubChem CID 11410761) has the molecular formula C29H32Cl2N2O5S and a molecular weight of 591.56 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(4-methylsulfonylphenyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(4-methylsulfonylphenyl)piperidin-4-yl]methyl]benzamide
PubChem CID11410761
Molecular FormulaC29H32Cl2N2O5S
Molecular Weight591.56 g/mol
Exact Mass590.14
IUPAC Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(4-methylsulfonylphenyl)piperidin-4-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H32Cl2N2O5S/c1-37-27-10-4-22(17-28(27)38-16-13-21-3-5-23(30)18-26(21)31)29(34)32-19-20-11-14-33(15-12-20)24-6-8-25(9-7-24)39(2,35)36/h3-10,17-18,20H,11-16,19H2,1-2H3,(H,32,34)
InChIKeyZUSSCGJVSNYDJG-UHFFFAOYSA-N
XLogP5.67
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(4-methylsulfonylphenyl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(4-methylsulfonylphenyl)piperidin-4-yl]methyl]benzamide (CID 11410761) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(4-methylsulfonylphenyl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(4-methylsulfonylphenyl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(4-methylsulfonylphenyl)piperidin-4-yl]methyl]benzamide is COc1ccc(C(=O)NCC2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(4-methylsulfonylphenyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is ZUSSCGJVSNYDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N2O5S/c1-37-27-10-4-22(17-28(27)38-16-13-21-3-5-23(30)18-26(21)31)29(34)32-19-20-11-14-33(15-12-20)24-6-8-25(9-7-24)39(2,35)36/h3-10,17-18,20H,11-16,19H2,1-2H3,(H,32,34).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(4-methylsulfonylphenyl)piperidin-4-yl]methyl]benzamide?
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(4-methylsulfonylphenyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 591.56 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(4-methylsulfonylphenyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 11410761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).