6-[[2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid

C24H28FN5O5S2 — CID 4273857

IUPAC6-[[2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid
SMILESCN(C)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCCCCCC(=O)O)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C24H28FN5O5S2/c1-29(2)37(34,35)20-8-6-7-17(15-20)23-27-28-24(30(23)19-12-10-18(25)11-13-19)36-16-21(31)26-14-5-3-4-9-22(32)33/h6-8,10-13,15H,3-5,9,14,16H2,1-2H3,(H,26,31)(H,32,33)
InChIKeyCKMDQIBLNGAZCI-UHFFFAOYSA-N
MW549.65 g/mol
LogP3.18
Rot. Bonds13

About 6-[[2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid

6-[[2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid (PubChem CID 4273857) has the molecular formula C24H28FN5O5S2 and a molecular weight of 549.65 g/mol. Its IUPAC name is 6-[[2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid
PubChem CID4273857
Molecular FormulaC24H28FN5O5S2
Molecular Weight549.65 g/mol
Exact Mass549.15
IUPAC Name6-[[2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid
SMILESCN(C)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCCCCCC(=O)O)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C24H28FN5O5S2/c1-29(2)37(34,35)20-8-6-7-17(15-20)23-27-28-24(30(23)19-12-10-18(25)11-13-19)36-16-21(31)26-14-5-3-4-9-22(32)33/h6-8,10-13,15H,3-5,9,14,16H2,1-2H3,(H,26,31)(H,32,33)
InChIKeyCKMDQIBLNGAZCI-UHFFFAOYSA-N
XLogP3.18
TPSA134.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid (CID 4273857) is 6-[[2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid is CN(C)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCCCCCC(=O)O)n2-c2ccc(F)cc2)c1.
What is the InChIKey of 6-[[2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid?
The InChIKey is CKMDQIBLNGAZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O5S2/c1-29(2)37(34,35)20-8-6-7-17(15-20)23-27-28-24(30(23)19-12-10-18(25)11-13-19)36-16-21(31)26-14-5-3-4-9-22(32)33/h6-8,10-13,15H,3-5,9,14,16H2,1-2H3,(H,26,31)(H,32,33).
What are the key properties of 6-[[2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid?
6-[[2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid has a molecular weight of 549.65 g/mol, XLogP of 3.18, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 4273857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).