5-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methylsulfanyl]-N,N-dimethylthiophene-2-sulfonamide

C20H28N2O2S3 — CID 163241708

IUPAC5-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methylsulfanyl]-N,N-dimethylthiophene-2-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(SCc2ccccc2N2CCC(C)(C)CC2)s1
InChIInChI=1S/C20H28N2O2S3/c1-20(2)11-13-22(14-12-20)17-8-6-5-7-16(17)15-25-18-9-10-19(26-18)27(23,24)21(3)4/h5-10H,11-15H2,1-4H3
InChIKeyHMGRIZIZZKNJKB-UHFFFAOYSA-N
MW424.66 g/mol
LogP4.92
Rot. Bonds6

About 5-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methylsulfanyl]-N,N-dimethylthiophene-2-sulfonamide

5-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methylsulfanyl]-N,N-dimethylthiophene-2-sulfonamide (PubChem CID 163241708) has the molecular formula C20H28N2O2S3 and a molecular weight of 424.66 g/mol. Its IUPAC name is 5-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methylsulfanyl]-N,N-dimethylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methylsulfanyl]-N,N-dimethylthiophene-2-sulfonamide
PubChem CID163241708
Molecular FormulaC20H28N2O2S3
Molecular Weight424.66 g/mol
Exact Mass424.13
IUPAC Name5-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methylsulfanyl]-N,N-dimethylthiophene-2-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(SCc2ccccc2N2CCC(C)(C)CC2)s1
InChIInChI=1S/C20H28N2O2S3/c1-20(2)11-13-22(14-12-20)17-8-6-5-7-16(17)15-25-18-9-10-19(26-18)27(23,24)21(3)4/h5-10H,11-15H2,1-4H3
InChIKeyHMGRIZIZZKNJKB-UHFFFAOYSA-N
XLogP4.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.66
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 62932460
5-[4-chloro-3-(4,4-dimethylpiperidin-1-yl)indazol-1-yl]sulfonyl-N,N-dimethylthiophene-2-sulfonamide
CID 175714173
4-(2-chlorophenyl)-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]piperazine-1-carboxamide
CID 25348811
ethyl 1-[2-[2-[4-(dimethylsulfamoyl)phenyl]sulfonylethyl]phenyl]-4-methylpiperidine-4-carboxylate
CID 156519157
4-methyl-1-(2-methylsulfonylphenyl)piperidin-4-ol
CID 80702471
1-[2-[(5-methylthiophen-2-yl)sulfonylmethyl]phenyl]piperidine
CID 145379219
1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine
CID 65286445
2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 80668840
5-N-[2-(4,4-diethylpiperidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide
CID 175714134
4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide
CID 156503590
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739639
3-(dimethylsulfamoyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 43017886

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methylsulfanyl]-N,N-dimethylthiophene-2-sulfonamide?
The IUPAC name of 5-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methylsulfanyl]-N,N-dimethylthiophene-2-sulfonamide (CID 163241708) is 5-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methylsulfanyl]-N,N-dimethylthiophene-2-sulfonamide.
What is the SMILES notation for 5-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methylsulfanyl]-N,N-dimethylthiophene-2-sulfonamide?
The canonical SMILES for 5-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methylsulfanyl]-N,N-dimethylthiophene-2-sulfonamide is CN(C)S(=O)(=O)c1ccc(SCc2ccccc2N2CCC(C)(C)CC2)s1.
What is the InChIKey of 5-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methylsulfanyl]-N,N-dimethylthiophene-2-sulfonamide?
The InChIKey is HMGRIZIZZKNJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S3/c1-20(2)11-13-22(14-12-20)17-8-6-5-7-16(17)15-25-18-9-10-19(26-18)27(23,24)21(3)4/h5-10H,11-15H2,1-4H3.
What are the key properties of 5-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methylsulfanyl]-N,N-dimethylthiophene-2-sulfonamide?
5-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methylsulfanyl]-N,N-dimethylthiophene-2-sulfonamide has a molecular weight of 424.66 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methylsulfanyl]-N,N-dimethylthiophene-2-sulfonamide is sourced from PubChem (CID 163241708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).