4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C26H32F3N5O2S — CID 58561403

IUPAC4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(CC(F)(F)F)S(=O)(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)cc1
InChIInChI=1S/C26H32F3N5O2S/c1-19-25(20(2)32(4)30-19)34(18-26(27,28)29)37(35,36)24-10-8-22(9-11-24)23-7-5-6-21(16-23)17-33-14-12-31(3)13-15-33/h5-11,16H,12-15,17-18H2,1-4H3
InChIKeyFZYMHWHBQLIJMR-UHFFFAOYSA-N
MW535.64 g/mol
LogP4.21
Rot. Bonds7

About 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561403) has the molecular formula C26H32F3N5O2S and a molecular weight of 535.64 g/mol. Its IUPAC name is 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561403
Molecular FormulaC26H32F3N5O2S
Molecular Weight535.64 g/mol
Exact Mass535.22
IUPAC Name4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(CC(F)(F)F)S(=O)(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)cc1
InChIInChI=1S/C26H32F3N5O2S/c1-19-25(20(2)32(4)30-19)34(18-26(27,28)29)37(35,36)24-10-8-22(9-11-24)23-7-5-6-21(16-23)17-33-14-12-31(3)13-15-33/h5-11,16H,12-15,17-18H2,1-4H3
InChIKeyFZYMHWHBQLIJMR-UHFFFAOYSA-N
XLogP4.21
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N-ethylethanamine
CID 44454565
1-[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 44454566
US9156811, Ddd88558
CID 57402327
US9156811, Ddd86212
CID 58561096
US9156811, Ddd88196
CID 58561193
US9156811, Ddd90023
CID 58561235
US9156811, Ddd99760
CID 58561256
US9156811, Ddd88191
CID 58561258
US9156811, Ddd99758
CID 58561292
US9156811, Ddd88559
CID 58561335
US9156811, Ddd99830
CID 117905351
N-[4-[4-(5-benzyl-2-methyl-pyrazol-3-yl)-1-piperidyl]-2-phenyl-butyl]benzenesulfonamide
CID 53326902

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561403) is 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(CC(F)(F)F)S(=O)(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)cc1.
What is the InChIKey of 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is FZYMHWHBQLIJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O2S/c1-19-25(20(2)32(4)30-19)34(18-26(27,28)29)37(35,36)24-10-8-22(9-11-24)23-7-5-6-21(16-23)17-33-14-12-31(3)13-15-33/h5-11,16H,12-15,17-18H2,1-4H3.
What are the key properties of 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 535.64 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).