4-[4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methylpyrazol-3-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide

C23H30FN5O4S2 — CID 156503645

IUPAC4-[4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methylpyrazol-3-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)C1=CCC(c2nn(C)cc2C2CCN(c3ccccc3F)CC2)(S(N)(=O)=O)C=C1
InChIInChI=1S/C23H30FN5O4S2/c1-27(2)34(30,31)18-8-12-23(13-9-18,35(25,32)33)22-19(16-28(3)26-22)17-10-14-29(15-11-17)21-7-5-4-6-20(21)24/h4-9,12,16-17H,10-11,13-15H2,1-3H3,(H2,25,32,33)
InChIKeyACXYFUOYFFHUTG-UHFFFAOYSA-N
MW523.66 g/mol
LogP2.16
Rot. Bonds6

About 4-[4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methylpyrazol-3-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide

4-[4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methylpyrazol-3-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide (PubChem CID 156503645) has the molecular formula C23H30FN5O4S2 and a molecular weight of 523.66 g/mol. Its IUPAC name is 4-[4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methylpyrazol-3-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide.

Molecular Properties

Compound Name4-[4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methylpyrazol-3-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide
PubChem CID156503645
Molecular FormulaC23H30FN5O4S2
Molecular Weight523.66 g/mol
Exact Mass523.17
IUPAC Name4-[4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methylpyrazol-3-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)C1=CCC(c2nn(C)cc2C2CCN(c3ccccc3F)CC2)(S(N)(=O)=O)C=C1
InChIInChI=1S/C23H30FN5O4S2/c1-27(2)34(30,31)18-8-12-23(13-9-18,35(25,32)33)22-19(16-28(3)26-22)17-10-14-29(15-11-17)21-7-5-4-6-20(21)24/h4-9,12,16-17H,10-11,13-15H2,1-3H3,(H2,25,32,33)
InChIKeyACXYFUOYFFHUTG-UHFFFAOYSA-N
XLogP2.16
TPSA118.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide
CID 175797493
4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide
CID 156503450
4-[[2-[4-(2,6-difluorophenyl)piperidin-1-yl]phenyl]methylsulfonyl]-N,N-dimethylbenzenesulfonamide
CID 156503590
2,5-diamino-4-[1-(4-amino-2-sulfamoylphenyl)piperidin-4-yl]-N,N-dimethylbenzenesulfonamide
CID 134186085
2-[4-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 80668840
1-N-[(1R,2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 164573209
1-(2-fluorophenyl)-4-methoxypiperidine
CID 15403847
N,N-diethyl-6-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-sulfonamide
CID 4877422
N-[2-(benzimidazol-1-yl)ethyl]-1-(2-fluorophenyl)-N-methylpiperidin-4-amine
CID 146046736
3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 26590767
3-(dimethylsulfamoylamino)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyridazine
CID 113043785
[1-(2-fluorophenyl)-3,3-dimethylpiperidin-4-yl]methanamine
CID 117024876

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methylpyrazol-3-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide?
The IUPAC name of 4-[4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methylpyrazol-3-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide (CID 156503645) is 4-[4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methylpyrazol-3-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide.
What is the SMILES notation for 4-[4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methylpyrazol-3-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide?
The canonical SMILES for 4-[4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methylpyrazol-3-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide is CN(C)S(=O)(=O)C1=CCC(c2nn(C)cc2C2CCN(c3ccccc3F)CC2)(S(N)(=O)=O)C=C1.
What is the InChIKey of 4-[4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methylpyrazol-3-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide?
The InChIKey is ACXYFUOYFFHUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O4S2/c1-27(2)34(30,31)18-8-12-23(13-9-18,35(25,32)33)22-19(16-28(3)26-22)17-10-14-29(15-11-17)21-7-5-4-6-20(21)24/h4-9,12,16-17H,10-11,13-15H2,1-3H3,(H2,25,32,33).
What are the key properties of 4-[4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methylpyrazol-3-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide?
4-[4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methylpyrazol-3-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide has a molecular weight of 523.66 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2-fluorophenyl)piperidin-4-yl]-1-methylpyrazol-3-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide is sourced from PubChem (CID 156503645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).