N-[2-[3-benzyl-2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-2-oxoethyl]-1-methylpyrazole-4-sulfonamide

C23H23F3N4O3S — CID 71711352

IUPACN-[2-[3-benzyl-2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-2-oxoethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCC(=O)c2ccc3c(c2)C(Cc2ccccc2)N(CC(F)(F)F)C3)cn1
InChIInChI=1S/C23H23F3N4O3S/c1-29-14-19(11-27-29)34(32,33)28-12-22(31)17-7-8-18-13-30(15-23(24,25)26)21(20(18)10-17)9-16-5-3-2-4-6-16/h2-8,10-11,14,21,28H,9,12-13,15H2,1H3
InChIKeyHOFXREFBZVIFFV-UHFFFAOYSA-N
MW492.52 g/mol
LogP3.24
Rot. Bonds8

About N-[2-[3-benzyl-2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-2-oxoethyl]-1-methylpyrazole-4-sulfonamide

N-[2-[3-benzyl-2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-2-oxoethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 71711352) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is N-[2-[3-benzyl-2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-2-oxoethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-benzyl-2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-2-oxoethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID71711352
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC NameN-[2-[3-benzyl-2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-2-oxoethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCC(=O)c2ccc3c(c2)C(Cc2ccccc2)N(CC(F)(F)F)C3)cn1
InChIInChI=1S/C23H23F3N4O3S/c1-29-14-19(11-27-29)34(32,33)28-12-22(31)17-7-8-18-13-30(15-23(24,25)26)21(20(18)10-17)9-16-5-3-2-4-6-16/h2-8,10-11,14,21,28H,9,12-13,15H2,1H3
InChIKeyHOFXREFBZVIFFV-UHFFFAOYSA-N
XLogP3.24
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide
CID 71468041
4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid
CID 43361422
1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]pyrazole-4-sulfonamide
CID 99819088
N-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide
CID 66745294
1-methyl-N-(2-methylprop-2-enyl)pyrazole-4-sulfonamide
CID 114616511
N-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 127377679
2-[[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]amino]propanoic acid
CID 119348503
2-[(1-methylpyrazol-4-yl)sulfonylamino]-2-phenylpropanoic acid
CID 62487843
N-(2-chloroprop-2-enyl)-1-methylpyrazole-4-sulfonamide
CID 115638532
N-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide
CID 124864282
4-fluoro-3-[(1-methylpyrazol-4-yl)sulfonylamino]benzoic acid
CID 47257775
N-[(2R)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide
CID 124864281

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-benzyl-2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-2-oxoethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-[3-benzyl-2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-2-oxoethyl]-1-methylpyrazole-4-sulfonamide (CID 71711352) is N-[2-[3-benzyl-2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-2-oxoethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-benzyl-2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-2-oxoethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-benzyl-2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-2-oxoethyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCC(=O)c2ccc3c(c2)C(Cc2ccccc2)N(CC(F)(F)F)C3)cn1.
What is the InChIKey of N-[2-[3-benzyl-2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-2-oxoethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is HOFXREFBZVIFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-29-14-19(11-27-29)34(32,33)28-12-22(31)17-7-8-18-13-30(15-23(24,25)26)21(20(18)10-17)9-16-5-3-2-4-6-16/h2-8,10-11,14,21,28H,9,12-13,15H2,1H3.
What are the key properties of N-[2-[3-benzyl-2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-2-oxoethyl]-1-methylpyrazole-4-sulfonamide?
N-[2-[3-benzyl-2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-2-oxoethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 492.52 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-benzyl-2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-2-oxoethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 71711352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).