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

C22H23ClN4O4S — CID 154674772

IUPAC3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]butanoic acid
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2ccnc(NC(C)CC(=O)O)c2)ccc1Cl
InChIInChI=1S/C22H23ClN4O4S/c1-13-5-4-6-14(2)21(13)22-17(23)7-8-18(26-22)27-32(30,31)16-9-10-24-19(12-16)25-15(3)11-20(28)29/h4-10,12,15H,11H2,1-3H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyXRVBAIXODRVCCF-UHFFFAOYSA-N
MW474.97 g/mol
LogP4.49
Rot. Bonds8

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

3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]butanoic acid (PubChem CID 154674772) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]butanoic acid
PubChem CID154674772
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]butanoic acid
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2ccnc(NC(C)CC(=O)O)c2)ccc1Cl
InChIInChI=1S/C22H23ClN4O4S/c1-13-5-4-6-14(2)21(13)22-17(23)7-8-18(26-22)27-32(30,31)16-9-10-24-19(12-16)25-15(3)11-20(28)29/h4-10,12,15H,11H2,1-3H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyXRVBAIXODRVCCF-UHFFFAOYSA-N
XLogP4.49
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.49
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]butanoic acid?
The IUPAC name of 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]butanoic acid (CID 154674772) is 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]butanoic acid.
What is the SMILES notation for 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]butanoic acid?
The canonical SMILES for 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]butanoic acid is Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2ccnc(NC(C)CC(=O)O)c2)ccc1Cl.
What is the InChIKey of 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]butanoic acid?
The InChIKey is XRVBAIXODRVCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-13-5-4-6-14(2)21(13)22-17(23)7-8-18(26-22)27-32(30,31)16-9-10-24-19(12-16)25-15(3)11-20(28)29/h4-10,12,15H,11H2,1-3H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]butanoic acid?
3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]butanoic acid has a molecular weight of 474.97 g/mol, XLogP of 4.49, 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]butanoic acid is sourced from PubChem (CID 154674772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).