2,2,2-trifluoro-N-[(3S)-3-(1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide

C20H22F3N3O2S — CID 24936714

IUPAC2,2,2-trifluoro-N-[(3S)-3-(1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
SMILESCC(C)(CNS(=O)(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C20H22F3N3O2S/c1-19(2,12-25-29(27,28)13-20(21,22)23)18(14-6-4-3-5-7-14)15-8-9-17-16(10-15)11-24-26-17/h3-11,18,25H,12-13H2,1-2H3,(H,24,26)/t18-/m0/s1
InChIKeyRUGBKDJLSBHYIA-SFHVURJKSA-N
MW425.48 g/mol
LogP4.20
Rot. Bonds7

About 2,2,2-trifluoro-N-[(3S)-3-(1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide

2,2,2-trifluoro-N-[(3S)-3-(1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide (PubChem CID 24936714) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(3S)-3-(1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(3S)-3-(1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
PubChem CID24936714
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name2,2,2-trifluoro-N-[(3S)-3-(1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
SMILESCC(C)(CNS(=O)(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C20H22F3N3O2S/c1-19(2,12-25-29(27,28)13-20(21,22)23)18(14-6-4-3-5-7-14)15-8-9-17-16(10-15)11-24-26-17/h3-11,18,25H,12-13H2,1-2H3,(H,24,26)/t18-/m0/s1
InChIKeyRUGBKDJLSBHYIA-SFHVURJKSA-N
XLogP4.20
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(3S)-3-(1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[(3S)-3-(1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide (CID 24936714) is 2,2,2-trifluoro-N-[(3S)-3-(1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(3S)-3-(1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(3S)-3-(1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide is CC(C)(CNS(=O)(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2[nH]ncc2c1.
What is the InChIKey of 2,2,2-trifluoro-N-[(3S)-3-(1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide?
The InChIKey is RUGBKDJLSBHYIA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-19(2,12-25-29(27,28)13-20(21,22)23)18(14-6-4-3-5-7-14)15-8-9-17-16(10-15)11-24-26-17/h3-11,18,25H,12-13H2,1-2H3,(H,24,26)/t18-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(3S)-3-(1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide?
2,2,2-trifluoro-N-[(3S)-3-(1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide has a molecular weight of 425.48 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(3S)-3-(1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide is sourced from PubChem (CID 24936714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).