4-[[3-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-1,2,4-triazol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide

C21H23ClFN5O4S2 — CID 156503492

IUPAC4-[[3-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-1,2,4-triazol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)n2cnc(N3CCC(c4ccc(Cl)cc4F)CC3)n2)cc1
InChIInChI=1S/C21H23ClFN5O4S2/c1-26(2)33(29,30)17-4-6-18(7-5-17)34(31,32)28-14-24-21(25-28)27-11-9-15(10-12-27)19-8-3-16(22)13-20(19)23/h3-8,13-15H,9-12H2,1-2H3
InChIKeyUDKWZAVSDAFFRR-UHFFFAOYSA-N
MW528.03 g/mol
LogP2.94
Rot. Bonds6

About 4-[[3-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-1,2,4-triazol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide

4-[[3-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-1,2,4-triazol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 156503492) has the molecular formula C21H23ClFN5O4S2 and a molecular weight of 528.03 g/mol. Its IUPAC name is 4-[[3-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-1,2,4-triazol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[3-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-1,2,4-triazol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID156503492
Molecular FormulaC21H23ClFN5O4S2
Molecular Weight528.03 g/mol
Exact Mass527.09
IUPAC Name4-[[3-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-1,2,4-triazol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)n2cnc(N3CCC(c4ccc(Cl)cc4F)CC3)n2)cc1
InChIInChI=1S/C21H23ClFN5O4S2/c1-26(2)33(29,30)17-4-6-18(7-5-17)34(31,32)28-14-24-21(25-28)27-11-9-15(10-12-27)19-8-3-16(22)13-20(19)23/h3-8,13-15H,9-12H2,1-2H3
InChIKeyUDKWZAVSDAFFRR-UHFFFAOYSA-N
XLogP2.94
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.03
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-[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
4-(4-chloro-2-fluorophenyl)-1-[2-(2-methylphenyl)sulfonylphenyl]piperidine
CID 165388916
1-N-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-fluorophenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 166130233
4-chloro-1-cyclopentyl-2-fluorobenzene
CID 66685145
1-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine
CID 23028687
1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 164573141
3-chloro-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 697776
4-[[(3S)-3-(4-chloro-2-fluorophenyl)-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide
CID 156504020
4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide
CID 156503590
4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]cyclohexyl]-3-fluoro-N,N-dimethylbenzamide
CID 66556464
4-(6-chloro-4-hydroxy-3,4-dihydro-2H-quinoline-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 110636364

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-1,2,4-triazol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[3-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-1,2,4-triazol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide (CID 156503492) is 4-[[3-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-1,2,4-triazol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[3-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-1,2,4-triazol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[3-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-1,2,4-triazol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)n2cnc(N3CCC(c4ccc(Cl)cc4F)CC3)n2)cc1.
What is the InChIKey of 4-[[3-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-1,2,4-triazol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is UDKWZAVSDAFFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O4S2/c1-26(2)33(29,30)17-4-6-18(7-5-17)34(31,32)28-14-24-21(25-28)27-11-9-15(10-12-27)19-8-3-16(22)13-20(19)23/h3-8,13-15H,9-12H2,1-2H3.
What are the key properties of 4-[[3-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-1,2,4-triazol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide?
4-[[3-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-1,2,4-triazol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 528.03 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-1,2,4-triazol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 156503492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).