4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide

C26H28F2N2O4S2 — CID 156503590

IUPAC4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Cc2ccccc2N2CCC(c3c(F)cccc3F)CC2)cc1
InChIInChI=1S/C26H28F2N2O4S2/c1-29(2)36(33,34)22-12-10-21(11-13-22)35(31,32)18-20-6-3-4-9-25(20)30-16-14-19(15-17-30)26-23(27)7-5-8-24(26)28/h3-13,19H,14-18H2,1-2H3
InChIKeyYCMYQMZTLXJKET-UHFFFAOYSA-N
MW534.65 g/mol
LogP4.57
Rot. Bonds7

About 4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide

4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 156503590) has the molecular formula C26H28F2N2O4S2 and a molecular weight of 534.65 g/mol. Its IUPAC name is 4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID156503590
Molecular FormulaC26H28F2N2O4S2
Molecular Weight534.65 g/mol
Exact Mass534.15
IUPAC Name4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Cc2ccccc2N2CCC(c3c(F)cccc3F)CC2)cc1
InChIInChI=1S/C26H28F2N2O4S2/c1-29(2)36(33,34)22-12-10-21(11-13-22)35(31,32)18-20-6-3-4-9-25(20)30-16-14-19(15-17-30)26-23(27)7-5-8-24(26)28/h3-13,19H,14-18H2,1-2H3
InChIKeyYCMYQMZTLXJKET-UHFFFAOYSA-N
XLogP4.57
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide
CID 156503450
1-N-[(1R,2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 164573209
3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 26590767
1-N-[(2-fluorophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 1455204
ethyl 1-[2-[2-[4-(dimethylsulfamoyl)phenyl]sulfonylethyl]phenyl]-4-methylpiperidine-4-carboxylate
CID 156519157
N,N-dimethyl-4-[(3S)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 51686303
2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 80668840
1-N-[5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 165388884
3-(dimethylsulfamoyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 43017886
N-[(2-fluorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 2925890
N,N-dimethyl-4-[2-[(3R)-3-phenylpyrrolidin-1-yl]ethoxy]benzenesulfonamide
CID 95142828
4-N,4-N-dimethyl-1-N-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]benzene-1,4-disulfonamide
CID 165388902

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide (CID 156503590) is 4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Cc2ccccc2N2CCC(c3c(F)cccc3F)CC2)cc1.
What is the InChIKey of 4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is YCMYQMZTLXJKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O4S2/c1-29(2)36(33,34)22-12-10-21(11-13-22)35(31,32)18-20-6-3-4-9-25(20)30-16-14-19(15-17-30)26-23(27)7-5-8-24(26)28/h3-13,19H,14-18H2,1-2H3.
What are the key properties of 4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide?
4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 534.65 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 156503590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).