N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide

C17H20F3N3O3S — CID 44556365

IUPACN-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C17H20F3N3O3S/c1-2-27(25,26)22-15-6-12-4-3-11(5-13(12)7-15)8-23-9-14(10-24)16(21-23)17(18,19)20/h3-5,9,15,22,24H,2,6-8,10H2,1H3/t15-/m0/s1
InChIKeyRRWIGUFXQVAWHG-HNNXBMFYSA-N
MW403.43 g/mol
LogP1.85
Rot. Bonds6

About N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide

N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide (PubChem CID 44556365) has the molecular formula C17H20F3N3O3S and a molecular weight of 403.43 g/mol. Its IUPAC name is N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide
PubChem CID44556365
Molecular FormulaC17H20F3N3O3S
Molecular Weight403.43 g/mol
Exact Mass403.12
IUPAC NameN-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C17H20F3N3O3S/c1-2-27(25,26)22-15-6-12-4-3-11(5-13(12)7-15)8-23-9-14(10-24)16(21-23)17(18,19)20/h3-5,9,15,22,24H,2,6-8,10H2,1H3/t15-/m0/s1
InChIKeyRRWIGUFXQVAWHG-HNNXBMFYSA-N
XLogP1.85
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide?
The IUPAC name of N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide (CID 44556365) is N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide?
The canonical SMILES for N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1.
What is the InChIKey of N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide?
The InChIKey is RRWIGUFXQVAWHG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20F3N3O3S/c1-2-27(25,26)22-15-6-12-4-3-11(5-13(12)7-15)8-23-9-14(10-24)16(21-23)17(18,19)20/h3-5,9,15,22,24H,2,6-8,10H2,1H3/t15-/m0/s1.
What are the key properties of N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide?
N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide has a molecular weight of 403.43 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide is sourced from PubChem (CID 44556365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).