methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate

C21H24Cl2N4O5S — CID 11179849

IUPACmethyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NS(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H24Cl2N4O5S/c1-32-21(29)18(26-33(30,31)27-9-3-2-4-10-27)11-14-5-7-15(8-6-14)25-20(28)19-16(22)12-24-13-17(19)23/h5-8,12-13,18,26H,2-4,9-11H2,1H3,(H,25,28)
InChIKeyZLTBLPPMSYZBMQ-UHFFFAOYSA-N
MW515.42 g/mol
LogP3.05
Rot. Bonds8

About methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate

methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate (PubChem CID 11179849) has the molecular formula C21H24Cl2N4O5S and a molecular weight of 515.42 g/mol. Its IUPAC name is methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate
PubChem CID11179849
Molecular FormulaC21H24Cl2N4O5S
Molecular Weight515.42 g/mol
Exact Mass514.08
IUPAC Namemethyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NS(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H24Cl2N4O5S/c1-32-21(29)18(26-33(30,31)27-9-3-2-4-10-27)11-14-5-7-15(8-6-14)25-20(28)19-16(22)12-24-13-17(19)23/h5-8,12-13,18,26H,2-4,9-11H2,1H3,(H,25,28)
InChIKeyZLTBLPPMSYZBMQ-UHFFFAOYSA-N
XLogP3.05
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
CID 69374631
methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoate
CID 11168561
methyl 2-[[benzyl(ethyl)sulfamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 11387481
methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
CID 69377585
methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 58724390
(2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 69363102
methyl (2S)-2-[(2-cyclopentylsulfonylphenyl)carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 69376558
3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid
CID 11409756
methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 69373855
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
ethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxocyclohexen-1-yl)amino]propanoate
CID 69375736
3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3,5-dichloro-4-pyridinyl)amino]oxypropanoic acid
CID 139922702

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate?
The IUPAC name of methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate (CID 11179849) is methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate.
What is the SMILES notation for methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate?
The canonical SMILES for methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate is COC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NS(=O)(=O)N1CCCCC1.
What is the InChIKey of methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate?
The InChIKey is ZLTBLPPMSYZBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O5S/c1-32-21(29)18(26-33(30,31)27-9-3-2-4-10-27)11-14-5-7-15(8-6-14)25-20(28)19-16(22)12-24-13-17(19)23/h5-8,12-13,18,26H,2-4,9-11H2,1H3,(H,25,28).
What are the key properties of methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate?
methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate has a molecular weight of 515.42 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate is sourced from PubChem (CID 11179849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).