N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-pyrazol-1-ylbenzenesulfonamide

C26H19F4N3O2S2 — CID 66907153

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-pyrazol-1-ylbenzenesulfonamide
SMILESCc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(-n3cccn3)cc2)sc2ccccc12
InChIInChI=1S/C26H19F4N3O2S2/c1-17-21-5-2-3-6-24(21)36-25(17)33(16-18-7-12-23(27)22(15-18)26(28,29)30)37(34,35)20-10-8-19(9-11-20)32-14-4-13-31-32/h2-15H,16H2,1H3
InChIKeyBERQZFVESIMOKZ-UHFFFAOYSA-N
MW545.58 g/mol
LogP6.95
Rot. Bonds6

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-pyrazol-1-ylbenzenesulfonamide

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-pyrazol-1-ylbenzenesulfonamide (PubChem CID 66907153) has the molecular formula C26H19F4N3O2S2 and a molecular weight of 545.58 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-pyrazol-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-pyrazol-1-ylbenzenesulfonamide
PubChem CID66907153
Molecular FormulaC26H19F4N3O2S2
Molecular Weight545.58 g/mol
Exact Mass545.09
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-pyrazol-1-ylbenzenesulfonamide
SMILESCc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(-n3cccn3)cc2)sc2ccccc12
InChIInChI=1S/C26H19F4N3O2S2/c1-17-21-5-2-3-6-24(21)36-25(17)33(16-18-7-12-23(27)22(15-18)26(28,29)30)37(34,35)20-10-8-19(9-11-20)32-14-4-13-31-32/h2-15H,16H2,1H3
InChIKeyBERQZFVESIMOKZ-UHFFFAOYSA-N
XLogP6.95
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-pyrazol-1-ylbenzenesulfonamide?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-pyrazol-1-ylbenzenesulfonamide (CID 66907153) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-pyrazol-1-ylbenzenesulfonamide.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-pyrazol-1-ylbenzenesulfonamide?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-pyrazol-1-ylbenzenesulfonamide is Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(-n3cccn3)cc2)sc2ccccc12.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-pyrazol-1-ylbenzenesulfonamide?
The InChIKey is BERQZFVESIMOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N3O2S2/c1-17-21-5-2-3-6-24(21)36-25(17)33(16-18-7-12-23(27)22(15-18)26(28,29)30)37(34,35)20-10-8-19(9-11-20)32-14-4-13-31-32/h2-15H,16H2,1H3.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-pyrazol-1-ylbenzenesulfonamide?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-pyrazol-1-ylbenzenesulfonamide has a molecular weight of 545.58 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-4-pyrazol-1-ylbenzenesulfonamide is sourced from PubChem (CID 66907153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).