3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

C32H37N5O3S2 — CID 3603034

IUPAC3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1cccc(C)c1-n1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C32H37N5O3S2/c1-23-10-8-11-24(2)30(23)37-31(27-14-9-15-28(21-27)42(39,40)35(3)4)33-34-32(37)41-22-29(38)36-18-16-26(17-19-36)20-25-12-6-5-7-13-25/h5-15,21,26H,16-20,22H2,1-4H3
InChIKeyCEIBVECGXVESMK-UHFFFAOYSA-N
MW603.81 g/mol
LogP5.37
Rot. Bonds9

About 3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 3603034) has the molecular formula C32H37N5O3S2 and a molecular weight of 603.81 g/mol. Its IUPAC name is 3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID3603034
Molecular FormulaC32H37N5O3S2
Molecular Weight603.81 g/mol
Exact Mass603.23
IUPAC Name3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1cccc(C)c1-n1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C32H37N5O3S2/c1-23-10-8-11-24(2)30(23)37-31(27-14-9-15-28(21-27)42(39,40)35(3)4)33-34-32(37)41-22-29(38)36-18-16-26(17-19-36)20-25-12-6-5-7-13-25/h5-15,21,26H,16-20,22H2,1-4H3
InChIKeyCEIBVECGXVESMK-UHFFFAOYSA-N
XLogP5.37
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

N-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2596252
1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42741766
2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2545564
3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2419867
1-(4-benzylpiperidin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42742469
3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 167782912
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17431303
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40935707
4-(4-benzylpiperidine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 9414267
1-(4-benzylpiperidin-1-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112782379
3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2375827
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 4850090

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 3603034) is 3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is Cc1cccc(C)c1-n1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is CEIBVECGXVESMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3S2/c1-23-10-8-11-24(2)30(23)37-31(27-14-9-15-28(21-27)42(39,40)35(3)4)33-34-32(37)41-22-29(38)36-18-16-26(17-19-36)20-25-12-6-5-7-13-25/h5-15,21,26H,16-20,22H2,1-4H3.
What are the key properties of 3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 603.81 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 3603034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).