2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide

C23H29N5O3S2 — CID 2087326

IUPAC2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2C)c1
InChIInChI=1S/C23H29N5O3S2/c1-5-28(6-2)33(30,31)20-14-10-13-19(15-20)22-25-26-23(27(22)4)32-16-21(29)24-17(3)18-11-8-7-9-12-18/h7-15,17H,5-6,16H2,1-4H3,(H,24,29)/t17-/m1/s1
InChIKeyQZWNEOCXPAQDMJ-QGZVFWFLSA-N
MW487.65 g/mol
LogP3.48
Rot. Bonds10

About 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide

2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 2087326) has the molecular formula C23H29N5O3S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID2087326
Molecular FormulaC23H29N5O3S2
Molecular Weight487.65 g/mol
Exact Mass487.17
IUPAC Name2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2C)c1
InChIInChI=1S/C23H29N5O3S2/c1-5-28(6-2)33(30,31)20-14-10-13-19(15-20)22-25-26-23(27(22)4)32-16-21(29)24-17(3)18-11-8-7-9-12-18/h7-15,17H,5-6,16H2,1-4H3,(H,24,29)/t17-/m1/s1
InChIKeyQZWNEOCXPAQDMJ-QGZVFWFLSA-N
XLogP3.48
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 41152638
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2080842
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4800764
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 16509512
2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 19718527
N,N-diethyl-3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2082373
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16509511
N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16509507
2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 27520329
N,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 60529429
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7528566
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 42122384

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide (CID 2087326) is 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2C)c1.
What is the InChIKey of 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is QZWNEOCXPAQDMJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29N5O3S2/c1-5-28(6-2)33(30,31)20-14-10-13-19(15-20)22-25-26-23(27(22)4)32-16-21(29)24-17(3)18-11-8-7-9-12-18/h7-15,17H,5-6,16H2,1-4H3,(H,24,29)/t17-/m1/s1.
What are the key properties of 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide?
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 487.65 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 2087326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).