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

C23H25ClN4O4S — CID 154674789

IUPAC3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1cc(S(=O)(=O)Nc2ccc(Cl)c(-c3c(C)cccc3C)n2)ccn1
InChIInChI=1S/C23H25ClN4O4S/c1-4-28(13-11-21(29)30)20-14-17(10-12-25-20)33(31,32)27-19-9-8-18(24)23(26-19)22-15(2)6-5-7-16(22)3/h5-10,12,14H,4,11,13H2,1-3H3,(H,26,27)(H,29,30)
InChIKeyLHTZVNGVJFRBPF-UHFFFAOYSA-N
MW489.00 g/mol
LogP4.52
Rot. Bonds9

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

3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid (PubChem CID 154674789) has the molecular formula C23H25ClN4O4S and a molecular weight of 489.00 g/mol. Its IUPAC name is 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid
PubChem CID154674789
Molecular FormulaC23H25ClN4O4S
Molecular Weight489.00 g/mol
Exact Mass488.13
IUPAC Name3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1cc(S(=O)(=O)Nc2ccc(Cl)c(-c3c(C)cccc3C)n2)ccn1
InChIInChI=1S/C23H25ClN4O4S/c1-4-28(13-11-21(29)30)20-14-17(10-12-25-20)33(31,32)27-19-9-8-18(24)23(26-19)22-15(2)6-5-7-16(22)3/h5-10,12,14H,4,11,13H2,1-3H3,(H,26,27)(H,29,30)
InChIKeyLHTZVNGVJFRBPF-UHFFFAOYSA-N
XLogP4.52
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 54.52
H-Bond Donors ≤ 52
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]-ethylamino]propanoic acid?
The IUPAC name of 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid (CID 154674789) is 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)c1cc(S(=O)(=O)Nc2ccc(Cl)c(-c3c(C)cccc3C)n2)ccn1.
What is the InChIKey of 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid?
The InChIKey is LHTZVNGVJFRBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S/c1-4-28(13-11-21(29)30)20-14-17(10-12-25-20)33(31,32)27-19-9-8-18(24)23(26-19)22-15(2)6-5-7-16(22)3/h5-10,12,14H,4,11,13H2,1-3H3,(H,26,27)(H,29,30).
What are the key properties of 3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid?
3-[[4-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid has a molecular weight of 489.00 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 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]-ethylamino]propanoic acid is sourced from PubChem (CID 154674789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).