2-(3,4-dichlorophenyl)-2-ethyl-4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]butanoic acid

C20H30Cl2N2O4S — CID 68594962

IUPAC2-(3,4-dichlorophenyl)-2-ethyl-4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]butanoic acid
SMILESCCN(C1CCN(CCC(CC)(C(=O)O)c2ccc(Cl)c(Cl)c2)CC1)S(C)(=O)=O
InChIInChI=1S/C20H30Cl2N2O4S/c1-4-20(19(25)26,15-6-7-17(21)18(22)14-15)10-13-23-11-8-16(9-12-23)24(5-2)29(3,27)28/h6-7,14,16H,4-5,8-13H2,1-3H3,(H,25,26)
InChIKeyRGFRJYKPVAQTTA-UHFFFAOYSA-N
MW465.44 g/mol
LogP3.86
Rot. Bonds9

About 2-(3,4-dichlorophenyl)-2-ethyl-4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]butanoic acid

2-(3,4-dichlorophenyl)-2-ethyl-4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]butanoic acid (PubChem CID 68594962) has the molecular formula C20H30Cl2N2O4S and a molecular weight of 465.44 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-ethyl-4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-ethyl-4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]butanoic acid
PubChem CID68594962
Molecular FormulaC20H30Cl2N2O4S
Molecular Weight465.44 g/mol
Exact Mass464.13
IUPAC Name2-(3,4-dichlorophenyl)-2-ethyl-4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]butanoic acid
SMILESCCN(C1CCN(CCC(CC)(C(=O)O)c2ccc(Cl)c(Cl)c2)CC1)S(C)(=O)=O
InChIInChI=1S/C20H30Cl2N2O4S/c1-4-20(19(25)26,15-6-7-17(21)18(22)14-15)10-13-23-11-8-16(9-12-23)24(5-2)29(3,27)28/h6-7,14,16H,4-5,8-13H2,1-3H3,(H,25,26)
InChIKeyRGFRJYKPVAQTTA-UHFFFAOYSA-N
XLogP3.86
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-ethyl-4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]butanoic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-ethyl-4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]butanoic acid (CID 68594962) is 2-(3,4-dichlorophenyl)-2-ethyl-4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]butanoic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-ethyl-4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]butanoic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-ethyl-4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]butanoic acid is CCN(C1CCN(CCC(CC)(C(=O)O)c2ccc(Cl)c(Cl)c2)CC1)S(C)(=O)=O.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-ethyl-4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]butanoic acid?
The InChIKey is RGFRJYKPVAQTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30Cl2N2O4S/c1-4-20(19(25)26,15-6-7-17(21)18(22)14-15)10-13-23-11-8-16(9-12-23)24(5-2)29(3,27)28/h6-7,14,16H,4-5,8-13H2,1-3H3,(H,25,26).
What are the key properties of 2-(3,4-dichlorophenyl)-2-ethyl-4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]butanoic acid?
2-(3,4-dichlorophenyl)-2-ethyl-4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]butanoic acid has a molecular weight of 465.44 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-ethyl-4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 68594962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).