N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H35N5O3S2 — CID 16509507

IUPACN-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC(C)(C)C)n2CC(C)C)c1
InChIInChI=1S/C22H35N5O3S2/c1-8-26(9-2)32(29,30)18-12-10-11-17(13-18)20-24-25-21(27(20)14-16(3)4)31-15-19(28)23-22(5,6)7/h10-13,16H,8-9,14-15H2,1-7H3,(H,23,28)
InChIKeyAQBHVLRGKRRHRU-UHFFFAOYSA-N
MW481.69 g/mol
LogP3.64
Rot. Bonds10

About N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16509507) has the molecular formula C22H35N5O3S2 and a molecular weight of 481.69 g/mol. Its IUPAC name is N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16509507
Molecular FormulaC22H35N5O3S2
Molecular Weight481.69 g/mol
Exact Mass481.22
IUPAC NameN-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC(C)(C)C)n2CC(C)C)c1
InChIInChI=1S/C22H35N5O3S2/c1-8-26(9-2)32(29,30)18-12-10-11-17(13-18)20-24-25-21(27(20)14-16(3)4)31-15-19(28)23-22(5,6)7/h10-13,16H,8-9,14-15H2,1-7H3,(H,23,28)
InChIKeyAQBHVLRGKRRHRU-UHFFFAOYSA-N
XLogP3.64
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.69
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16509511
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 16509512
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 42122384
N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16509517
3-[5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 43023213
3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 7650150
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2087326
N,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2338808
N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1154390
2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 2390127
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2080842
2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
CID 16590904

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16509507) is N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC(C)(C)C)n2CC(C)C)c1.
What is the InChIKey of N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AQBHVLRGKRRHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3S2/c1-8-26(9-2)32(29,30)18-12-10-11-17(13-18)20-24-25-21(27(20)14-16(3)4)31-15-19(28)23-22(5,6)7/h10-13,16H,8-9,14-15H2,1-7H3,(H,23,28).
What are the key properties of N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 481.69 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16509507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).