N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide

C19H20F3NO3S — CID 70222665

IUPACN-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1Cc2ccc(Cc3cc(CO)cc(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C19H20F3NO3S/c1-27(25,26)23-18-9-15-3-2-12(6-16(15)10-18)4-13-5-14(11-24)8-17(7-13)19(20,21)22/h2-3,5-8,18,23-24H,4,9-11H2,1H3/t18-/m0/s1
InChIKeyGAOBXEYAKSRFMS-SFHVURJKSA-N
MW399.43 g/mol
LogP2.80
Rot. Bonds5

About N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide

N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide (PubChem CID 70222665) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide
PubChem CID70222665
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC NameN-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1Cc2ccc(Cc3cc(CO)cc(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C19H20F3NO3S/c1-27(25,26)23-18-9-15-3-2-12(6-16(15)10-18)4-13-5-14(11-24)8-17(7-13)19(20,21)22/h2-3,5-8,18,23-24H,4,9-11H2,1H3/t18-/m0/s1
InChIKeyGAOBXEYAKSRFMS-SFHVURJKSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide?
The IUPAC name of N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide (CID 70222665) is N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide?
The canonical SMILES for N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1Cc2ccc(Cc3cc(CO)cc(C(F)(F)F)c3)cc2C1.
What is the InChIKey of N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide?
The InChIKey is GAOBXEYAKSRFMS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c1-27(25,26)23-18-9-15-3-2-12(6-16(15)10-18)4-13-5-14(11-24)8-17(7-13)19(20,21)22/h2-3,5-8,18,23-24H,4,9-11H2,1H3/t18-/m0/s1.
What are the key properties of N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide?
N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide has a molecular weight of 399.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide is sourced from PubChem (CID 70222665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).