2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide

C23H35N5O3S2 — CID 1166720

IUPAC2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2CC)cc1
InChIInChI=1S/C23H35N5O3S2/c1-5-27(6-2)33(30,31)19-14-12-18(13-15-19)22-25-26-23(28(22)7-3)32-16-21(29)24-20-11-9-8-10-17(20)4/h12-15,17,20H,5-11,16H2,1-4H3,(H,24,29)/t17-,20+/m1/s1
InChIKeyNQTRDWUHGFPYED-XLIONFOSSA-N
MW493.70 g/mol
LogP3.78
Rot. Bonds10

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

2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide (PubChem CID 1166720) has the molecular formula C23H35N5O3S2 and a molecular weight of 493.70 g/mol. Its IUPAC name is 2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
PubChem CID1166720
Molecular FormulaC23H35N5O3S2
Molecular Weight493.70 g/mol
Exact Mass493.22
IUPAC Name2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2CC)cc1
InChIInChI=1S/C23H35N5O3S2/c1-5-27(6-2)33(30,31)19-14-12-18(13-15-19)22-25-26-23(28(22)7-3)32-16-21(29)24-20-11-9-8-10-17(20)4/h12-15,17,20H,5-11,16H2,1-4H3,(H,24,29)/t17-,20+/m1/s1
InChIKeyNQTRDWUHGFPYED-XLIONFOSSA-N
XLogP3.78
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 1130303
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1308693
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7724108
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625659
N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1166686
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7951792
N,N-diethyl-4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
CID 1166675
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1233840
2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 93158318
4-[5-(cyanomethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 23761296
N,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 3184597
N-cyclopentyl-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17381815

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide (CID 1166720) is 2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide is CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2CC)cc1.
What is the InChIKey of 2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is NQTRDWUHGFPYED-XLIONFOSSA-N. The full InChI is InChI=1S/C23H35N5O3S2/c1-5-27(6-2)33(30,31)19-14-12-18(13-15-19)22-25-26-23(28(22)7-3)32-16-21(29)24-20-11-9-8-10-17(20)4/h12-15,17,20H,5-11,16H2,1-4H3,(H,24,29)/t17-,20+/m1/s1.
What are the key properties of 2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 493.70 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 1166720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).