2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide

C28H31N5O3S2 — CID 16526793

IUPAC2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(C)c1
InChIInChI=1S/C28H31N5O3S2/c1-19-11-14-25(21(3)15-19)33-26(16-22-9-7-6-8-10-22)30-31-28(33)37-18-27(34)29-24-17-23(13-12-20(24)2)38(35,36)32(4)5/h6-15,17H,16,18H2,1-5H3,(H,29,34)
InChIKeyMUFPBTZKKCTOKV-UHFFFAOYSA-N
MW549.72 g/mol
LogP4.76
Rot. Bonds9

About 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide

2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide (PubChem CID 16526793) has the molecular formula C28H31N5O3S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
PubChem CID16526793
Molecular FormulaC28H31N5O3S2
Molecular Weight549.72 g/mol
Exact Mass549.19
IUPAC Name2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(C)c1
InChIInChI=1S/C28H31N5O3S2/c1-19-11-14-25(21(3)15-19)33-26(16-22-9-7-6-8-10-22)30-31-28(33)37-18-27(34)29-24-17-23(13-12-20(24)2)38(35,36)32(4)5/h6-15,17H,16,18H2,1-5H3,(H,29,34)
InChIKeyMUFPBTZKKCTOKV-UHFFFAOYSA-N
XLogP4.76
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 29383691
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 40608187
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
CID 30383715
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide
CID 31052227
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 16526791
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-phenylacetamide
CID 7689071
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 23406866
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3583304
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 4713880
2-[[5-[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 4243618
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112779147
N-(2,5-dimethylphenyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40550229

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide?
The IUPAC name of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide (CID 16526793) is 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide?
The canonical SMILES for 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide is Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(C)c1.
What is the InChIKey of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide?
The InChIKey is MUFPBTZKKCTOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S2/c1-19-11-14-25(21(3)15-19)33-26(16-22-9-7-6-8-10-22)30-31-28(33)37-18-27(34)29-24-17-23(13-12-20(24)2)38(35,36)32(4)5/h6-15,17H,16,18H2,1-5H3,(H,29,34).
What are the key properties of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide?
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide has a molecular weight of 549.72 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide is sourced from PubChem (CID 16526793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).