3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid

C21H21ClN4O4S — CID 154674682

IUPAC3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2ccnc(NCCC(=O)O)c2)ccc1Cl
InChIInChI=1S/C21H21ClN4O4S/c1-13-4-3-5-14(2)20(13)21-16(22)6-7-17(25-21)26-31(29,30)15-8-10-23-18(12-15)24-11-9-19(27)28/h3-8,10,12H,9,11H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyWKSWBMHZOPZQAR-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.10
Rot. Bonds8

About 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid

3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid (PubChem CID 154674682) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid
PubChem CID154674682
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2ccnc(NCCC(=O)O)c2)ccc1Cl
InChIInChI=1S/C21H21ClN4O4S/c1-13-4-3-5-14(2)20(13)21-16(22)6-7-17(25-21)26-31(29,30)15-8-10-23-18(12-15)24-11-9-19(27)28/h3-8,10,12H,9,11H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyWKSWBMHZOPZQAR-UHFFFAOYSA-N
XLogP4.10
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid (CID 154674682) is 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid is Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2ccnc(NCCC(=O)O)c2)ccc1Cl.
What is the InChIKey of 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid?
The InChIKey is WKSWBMHZOPZQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-13-4-3-5-14(2)20(13)21-16(22)6-7-17(25-21)26-31(29,30)15-8-10-23-18(12-15)24-11-9-19(27)28/h3-8,10,12H,9,11H2,1-2H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid?
3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid has a molecular weight of 460.94 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 154674682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).