methyl 2-[[benzyl(ethyl)sulfamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

C25H26Cl2N4O5S — CID 11387481

IUPACmethyl 2-[[benzyl(ethyl)sulfamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
SMILESCCN(Cc1ccccc1)S(=O)(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)OC
InChIInChI=1S/C25H26Cl2N4O5S/c1-3-31(16-18-7-5-4-6-8-18)37(34,35)30-22(25(33)36-2)13-17-9-11-19(12-10-17)29-24(32)23-20(26)14-28-15-21(23)27/h4-12,14-15,22,30H,3,13,16H2,1-2H3,(H,29,32)
InChIKeyMVYZJCLCHLTFLC-UHFFFAOYSA-N
MW565.48 g/mol
LogP4.08
Rot. Bonds11

About methyl 2-[[benzyl(ethyl)sulfamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

methyl 2-[[benzyl(ethyl)sulfamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 11387481) has the molecular formula C25H26Cl2N4O5S and a molecular weight of 565.48 g/mol. Its IUPAC name is methyl 2-[[benzyl(ethyl)sulfamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[benzyl(ethyl)sulfamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
PubChem CID11387481
Molecular FormulaC25H26Cl2N4O5S
Molecular Weight565.48 g/mol
Exact Mass564.10
IUPAC Namemethyl 2-[[benzyl(ethyl)sulfamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
SMILESCCN(Cc1ccccc1)S(=O)(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)OC
InChIInChI=1S/C25H26Cl2N4O5S/c1-3-31(16-18-7-5-4-6-8-18)37(34,35)30-22(25(33)36-2)13-17-9-11-19(12-10-17)29-24(32)23-20(26)14-28-15-21(23)27/h4-12,14-15,22,30H,3,13,16H2,1-2H3,(H,29,32)
InChIKeyMVYZJCLCHLTFLC-UHFFFAOYSA-N
XLogP4.08
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[benzyl(ethyl)sulfamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoate
CID 11168561
methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 69373855
3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid
CID 11409756
methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate
CID 11179849
2-[bis(thiophen-2-ylmethyl)sulfamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 11319580
methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
CID 69374631
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
methyl (2S)-2-[(2-cyclopentylsulfonylphenyl)carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 69376558
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
ethyl 2-[(2-chloro-3-pyridinyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 87826090
(2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 69363102
6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid
CID 69417118

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[benzyl(ethyl)sulfamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The IUPAC name of methyl 2-[[benzyl(ethyl)sulfamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 11387481) is methyl 2-[[benzyl(ethyl)sulfamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl 2-[[benzyl(ethyl)sulfamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The canonical SMILES for methyl 2-[[benzyl(ethyl)sulfamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is CCN(Cc1ccccc1)S(=O)(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[benzyl(ethyl)sulfamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The InChIKey is MVYZJCLCHLTFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O5S/c1-3-31(16-18-7-5-4-6-8-18)37(34,35)30-22(25(33)36-2)13-17-9-11-19(12-10-17)29-24(32)23-20(26)14-28-15-21(23)27/h4-12,14-15,22,30H,3,13,16H2,1-2H3,(H,29,32).
What are the key properties of methyl 2-[[benzyl(ethyl)sulfamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
methyl 2-[[benzyl(ethyl)sulfamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 565.48 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[benzyl(ethyl)sulfamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 11387481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).