5-(benzenesulfonyl)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)benzenesulfonamide

C22H18F3NO5S2 — CID 129394853

IUPAC5-(benzenesulfonyl)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@H]1c2ccccc2C[C@@H]1O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C22H18F3NO5S2/c23-22(24,25)18-11-10-16(32(28,29)15-7-2-1-3-8-15)13-20(18)33(30,31)26-21-17-9-5-4-6-14(17)12-19(21)27/h1-11,13,19,21,26-27H,12H2/t19-,21-/m0/s1
InChIKeyUBJRVYGLHSPXRJ-FPOVZHCZSA-N
MW497.52 g/mol
LogP3.47
Rot. Bonds5

About 5-(benzenesulfonyl)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 129394853) has the molecular formula C22H18F3NO5S2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID129394853
Molecular FormulaC22H18F3NO5S2
Molecular Weight497.52 g/mol
Exact Mass497.06
IUPAC Name5-(benzenesulfonyl)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@H]1c2ccccc2C[C@@H]1O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C22H18F3NO5S2/c23-22(24,25)18-11-10-16(32(28,29)15-7-2-1-3-8-15)13-20(18)33(30,31)26-21-17-9-5-4-6-14(17)12-19(21)27/h1-11,13,19,21,26-27H,12H2/t19-,21-/m0/s1
InChIKeyUBJRVYGLHSPXRJ-FPOVZHCZSA-N
XLogP3.47
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 129394853) is 5-(benzenesulfonyl)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(N[C@H]1c2ccccc2C[C@@H]1O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F.
What is the InChIKey of 5-(benzenesulfonyl)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UBJRVYGLHSPXRJ-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H18F3NO5S2/c23-22(24,25)18-11-10-16(32(28,29)15-7-2-1-3-8-15)13-20(18)33(30,31)26-21-17-9-5-4-6-14(17)12-19(21)27/h1-11,13,19,21,26-27H,12H2/t19-,21-/m0/s1.
What are the key properties of 5-(benzenesulfonyl)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 497.52 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 129394853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).