N-[2-methyl-1-[1-(oxan-4-ylmethyl)indazol-5-yl]sulfonylpropyl]-4-(trifluoromethyl)aniline

C24H28F3N3O3S — CID 157337802

IUPACN-[2-methyl-1-[1-(oxan-4-ylmethyl)indazol-5-yl]sulfonylpropyl]-4-(trifluoromethyl)aniline
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc2c(cnn2CC2CCOCC2)c1
InChIInChI=1S/C24H28F3N3O3S/c1-16(2)23(29-20-5-3-19(4-6-20)24(25,26)27)34(31,32)21-7-8-22-18(13-21)14-28-30(22)15-17-9-11-33-12-10-17/h3-8,13-14,16-17,23,29H,9-12,15H2,1-2H3
InChIKeyRPLRIAFLOJYUNH-UHFFFAOYSA-N
MW495.57 g/mol
LogP5.35
Rot. Bonds7

About N-[2-methyl-1-[1-(oxan-4-ylmethyl)indazol-5-yl]sulfonylpropyl]-4-(trifluoromethyl)aniline

N-[2-methyl-1-[1-(oxan-4-ylmethyl)indazol-5-yl]sulfonylpropyl]-4-(trifluoromethyl)aniline (PubChem CID 157337802) has the molecular formula C24H28F3N3O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[2-methyl-1-[1-(oxan-4-ylmethyl)indazol-5-yl]sulfonylpropyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-methyl-1-[1-(oxan-4-ylmethyl)indazol-5-yl]sulfonylpropyl]-4-(trifluoromethyl)aniline
PubChem CID157337802
Molecular FormulaC24H28F3N3O3S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC NameN-[2-methyl-1-[1-(oxan-4-ylmethyl)indazol-5-yl]sulfonylpropyl]-4-(trifluoromethyl)aniline
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc2c(cnn2CC2CCOCC2)c1
InChIInChI=1S/C24H28F3N3O3S/c1-16(2)23(29-20-5-3-19(4-6-20)24(25,26)27)34(31,32)21-7-8-22-18(13-21)14-28-30(22)15-17-9-11-33-12-10-17/h3-8,13-14,16-17,23,29H,9-12,15H2,1-2H3
InChIKeyRPLRIAFLOJYUNH-UHFFFAOYSA-N
XLogP5.35
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-1-(oxan-4-ylmethyl)indazole-5-sulfonamide
CID 121421719
N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide
CID 135155262
N-(3-methylsulfonylphenyl)-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 167239510
5-bromo-1-(oxetan-3-ylmethyl)indazole
CID 166147252
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)indazole-5-sulfonamide;N-(4-ethylphenyl)-N,1-bis(oxan-4-ylmethyl)indazole-5-sulfonamide;N-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-N-propylindazole-5-sulfonamide;N-(2-methylpropyl)-1-(oxan-4-ylmethyl)-N-(4-propan-2-ylphenyl)indazole-5-sulfonamide
CID 157472846
5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole
CID 153281740
[1-(cyclopropylmethyl)indazol-5-yl]methanol
CID 90133453
[2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate
CID 87607486
[1-(cyclobutylmethyl)indazol-5-yl]boronic acid
CID 134714812
1-morpholin-4-yl-2-[4-(trifluoromethyl)anilino]propan-1-one
CID 43084708
N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)-5-(trifluoromethoxy)indazole-3-carboxamide
CID 70969917
N-[4-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethylsulfamoyl]phenyl]acetamide
CID 90732105

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[1-(oxan-4-ylmethyl)indazol-5-yl]sulfonylpropyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[2-methyl-1-[1-(oxan-4-ylmethyl)indazol-5-yl]sulfonylpropyl]-4-(trifluoromethyl)aniline (CID 157337802) is N-[2-methyl-1-[1-(oxan-4-ylmethyl)indazol-5-yl]sulfonylpropyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-methyl-1-[1-(oxan-4-ylmethyl)indazol-5-yl]sulfonylpropyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-methyl-1-[1-(oxan-4-ylmethyl)indazol-5-yl]sulfonylpropyl]-4-(trifluoromethyl)aniline is CC(C)C(Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc2c(cnn2CC2CCOCC2)c1.
What is the InChIKey of N-[2-methyl-1-[1-(oxan-4-ylmethyl)indazol-5-yl]sulfonylpropyl]-4-(trifluoromethyl)aniline?
The InChIKey is RPLRIAFLOJYUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3S/c1-16(2)23(29-20-5-3-19(4-6-20)24(25,26)27)34(31,32)21-7-8-22-18(13-21)14-28-30(22)15-17-9-11-33-12-10-17/h3-8,13-14,16-17,23,29H,9-12,15H2,1-2H3.
What are the key properties of N-[2-methyl-1-[1-(oxan-4-ylmethyl)indazol-5-yl]sulfonylpropyl]-4-(trifluoromethyl)aniline?
N-[2-methyl-1-[1-(oxan-4-ylmethyl)indazol-5-yl]sulfonylpropyl]-4-(trifluoromethyl)aniline has a molecular weight of 495.57 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[1-(oxan-4-ylmethyl)indazol-5-yl]sulfonylpropyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 157337802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).