N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-tris(methylamino)-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide

C23H24F4N6O2S2 — CID 174600481

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-tris(methylamino)-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide
SMILESCNc1nn(NC)c(NC)c1S(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C
InChIInChI=1S/C23H24F4N6O2S2/c1-13-15-7-5-6-8-18(15)36-22(13)32(12-14-9-10-17(24)16(11-14)23(25,26)27)37(34,35)19-20(28-2)31-33(30-4)21(19)29-3/h5-11,29-30H,12H2,1-4H3,(H,28,31)
InChIKeyCWGXZOAXYAFLLY-UHFFFAOYSA-N
MW556.61 g/mol
LogP5.22
Rot. Bonds8

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-tris(methylamino)-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-tris(methylamino)-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide (PubChem CID 174600481) has the molecular formula C23H24F4N6O2S2 and a molecular weight of 556.61 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-tris(methylamino)-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-tris(methylamino)-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide
PubChem CID174600481
Molecular FormulaC23H24F4N6O2S2
Molecular Weight556.61 g/mol
Exact Mass556.13
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-tris(methylamino)-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide
SMILESCNc1nn(NC)c(NC)c1S(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C
InChIInChI=1S/C23H24F4N6O2S2/c1-13-15-7-5-6-8-18(15)36-22(13)32(12-14-9-10-17(24)16(11-14)23(25,26)27)37(34,35)19-20(28-2)31-33(30-4)21(19)29-3/h5-11,29-30H,12H2,1-4H3,(H,28,31)
InChIKeyCWGXZOAXYAFLLY-UHFFFAOYSA-N
XLogP5.22
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 66907245
1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 87198996
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl](11C)benzoic acid
CID 44621071
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 66906718
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate
CID 160774252
ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 143928473
4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 59147925
4-ethyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide
CID 151452608
4-[(3-acetyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907554
methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 66907323
N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 90338808
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-[(1R)-1-hydroxyethyl]-1-benzothiophen-2-yl]ethanesulfonamide
CID 131635700

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-tris(methylamino)-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-tris(methylamino)-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide (CID 174600481) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-tris(methylamino)-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-tris(methylamino)-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-tris(methylamino)-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide is CNc1nn(NC)c(NC)c1S(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-tris(methylamino)-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide?
The InChIKey is CWGXZOAXYAFLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N6O2S2/c1-13-15-7-5-6-8-18(15)36-22(13)32(12-14-9-10-17(24)16(11-14)23(25,26)27)37(34,35)19-20(28-2)31-33(30-4)21(19)29-3/h5-11,29-30H,12H2,1-4H3,(H,28,31).
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-tris(methylamino)-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-tris(methylamino)-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide has a molecular weight of 556.61 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-tris(methylamino)-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 174600481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).