2,4-dichloro-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide

C25H32Cl2N2O5S — CID 155781681

IUPAC2,4-dichloro-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)c(Oc3ccc(OC)c(C(C)C)c3)c2Cl)CC1
InChIInChI=1S/C25H32Cl2N2O5S/c1-5-35(31,32)29-12-10-17(11-13-29)15-28-25(30)19-7-8-21(26)24(23(19)27)34-18-6-9-22(33-4)20(14-18)16(2)3/h6-9,14,16-17H,5,10-13,15H2,1-4H3,(H,28,30)
InChIKeyAFBZFTOXJQFTIG-UHFFFAOYSA-N
MW543.51 g/mol
LogP5.71
Rot. Bonds9

About 2,4-dichloro-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide

2,4-dichloro-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide (PubChem CID 155781681) has the molecular formula C25H32Cl2N2O5S and a molecular weight of 543.51 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide
PubChem CID155781681
Molecular FormulaC25H32Cl2N2O5S
Molecular Weight543.51 g/mol
Exact Mass542.14
IUPAC Name2,4-dichloro-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)c(Oc3ccc(OC)c(C(C)C)c3)c2Cl)CC1
InChIInChI=1S/C25H32Cl2N2O5S/c1-5-35(31,32)29-12-10-17(11-13-29)15-28-25(30)19-7-8-21(26)24(23(19)27)34-18-6-9-22(33-4)20(14-18)16(2)3/h6-9,14,16-17H,5,10-13,15H2,1-4H3,(H,28,30)
InChIKeyAFBZFTOXJQFTIG-UHFFFAOYSA-N
XLogP5.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[(3-hydroxycyclohexyl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide
CID 165166152
N-[[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]methyl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 165166285
3-[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one
CID 167634205
2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide
CID 155781904
N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-ethylsulfonylpiperidin-3-yl)acetamide
CID 155781888
[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 155781686
N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-sulfamoylpiperidin-3-yl)acetamide
CID 165166248
1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817356
ethyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazine-1-carboxylate
CID 6472834
N-(2,5-dimethoxyphenyl)-1-ethylsulfonylpiperidin-4-amine
CID 3330886
4-chloro-N-[(1-propylsulfonylpiperidin-4-yl)methyl]benzamide
CID 131908741
2-chloro-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935229

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide?
The IUPAC name of 2,4-dichloro-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide (CID 155781681) is 2,4-dichloro-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide is CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)c(Oc3ccc(OC)c(C(C)C)c3)c2Cl)CC1.
What is the InChIKey of 2,4-dichloro-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide?
The InChIKey is AFBZFTOXJQFTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O5S/c1-5-35(31,32)29-12-10-17(11-13-29)15-28-25(30)19-7-8-21(26)24(23(19)27)34-18-6-9-22(33-4)20(14-18)16(2)3/h6-9,14,16-17H,5,10-13,15H2,1-4H3,(H,28,30).
What are the key properties of 2,4-dichloro-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide?
2,4-dichloro-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide has a molecular weight of 543.51 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-(4-methoxy-3-propan-2-ylphenoxy)benzamide is sourced from PubChem (CID 155781681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).