N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide

C26H33N5O5S2 — CID 5227226

IUPACN-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)CSc2nnc(CCCNC(C)=O)n2-c2cccc(OC)c2)cc1
InChIInChI=1S/C26H33N5O5S2/c1-5-30(6-2)38(34,35)23-14-12-20(13-15-23)24(33)18-37-26-29-28-25(11-8-16-27-19(3)32)31(26)21-9-7-10-22(17-21)36-4/h7,9-10,12-15,17H,5-6,8,11,16,18H2,1-4H3,(H,27,32)
InChIKeyUUCNEBJMSZHWSO-UHFFFAOYSA-N
MW559.71 g/mol
LogP3.35
Rot. Bonds14

About N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide

N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 5227226) has the molecular formula C26H33N5O5S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
PubChem CID5227226
Molecular FormulaC26H33N5O5S2
Molecular Weight559.71 g/mol
Exact Mass559.19
IUPAC NameN-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)CSc2nnc(CCCNC(C)=O)n2-c2cccc(OC)c2)cc1
InChIInChI=1S/C26H33N5O5S2/c1-5-30(6-2)38(34,35)23-14-12-20(13-15-23)24(33)18-37-26-29-28-25(11-8-16-27-19(3)32)31(26)21-9-7-10-22(17-21)36-4/h7,9-10,12-15,17H,5-6,8,11,16,18H2,1-4H3,(H,27,32)
InChIKeyUUCNEBJMSZHWSO-UHFFFAOYSA-N
XLogP3.35
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4054858
N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4617123
N-[2-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3578822
N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
CID 5140249
N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
CID 4518608
N-[3-[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5058007
N-[3-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5058003
N-[2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4642257
N-[3-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4077023
N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide
CID 5110930
N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4059047
N-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 3511775

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide?
The IUPAC name of N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide (CID 5227226) is N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide?
The canonical SMILES for N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)CSc2nnc(CCCNC(C)=O)n2-c2cccc(OC)c2)cc1.
What is the InChIKey of N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide?
The InChIKey is UUCNEBJMSZHWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5S2/c1-5-30(6-2)38(34,35)23-14-12-20(13-15-23)24(33)18-37-26-29-28-25(11-8-16-27-19(3)32)31(26)21-9-7-10-22(17-21)36-4/h7,9-10,12-15,17H,5-6,8,11,16,18H2,1-4H3,(H,27,32).
What are the key properties of N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide?
N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 559.71 g/mol, XLogP of 3.35, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 5227226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).