3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

C21H32N6O3S2 — CID 4555084

IUPAC3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3C(C)CCCC3C)n2N)c1
InChIInChI=1S/C21H32N6O3S2/c1-5-25(6-2)32(29,30)18-12-8-11-17(13-18)20-23-24-21(27(20)22)31-14-19(28)26-15(3)9-7-10-16(26)4/h8,11-13,15-16H,5-7,9-10,14,22H2,1-4H3
InChIKeyWISBLEFEOXBZLA-UHFFFAOYSA-N
MW480.66 g/mol
LogP2.57
Rot. Bonds8

About 3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 4555084) has the molecular formula C21H32N6O3S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
PubChem CID4555084
Molecular FormulaC21H32N6O3S2
Molecular Weight480.66 g/mol
Exact Mass480.20
IUPAC Name3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3C(C)CCCC3C)n2N)c1
InChIInChI=1S/C21H32N6O3S2/c1-5-25(6-2)32(29,30)18-12-8-11-17(13-18)20-23-24-21(27(20)22)31-14-19(28)26-15(3)9-7-10-16(26)4/h8,11-13,15-16H,5-7,9-10,14,22H2,1-4H3
InChIKeyWISBLEFEOXBZLA-UHFFFAOYSA-N
XLogP2.57
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-amino-5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2390976
3-(4-amino-5-propylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
CID 24604083
2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 2390127
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7989648
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7170363
3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2547196
3-[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 24570485
3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 33278982
3-[4-amino-5-[3-(dimethylsulfamoyl)propylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 56506971
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2559069
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7272956
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7582608

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (CID 4555084) is 3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3C(C)CCCC3C)n2N)c1.
What is the InChIKey of 3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is WISBLEFEOXBZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3S2/c1-5-25(6-2)32(29,30)18-12-8-11-17(13-18)20-23-24-21(27(20)22)31-14-19(28)26-15(3)9-7-10-16(26)4/h8,11-13,15-16H,5-7,9-10,14,22H2,1-4H3.
What are the key properties of 3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 480.66 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 4555084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).