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

C18H21F4N3O2S — CID 44555668

IUPACN-[(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CF)c(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C18H21F4N3O2S/c1-11(2)28(26,27)24-16-6-13-4-3-12(5-14(13)7-16)9-25-10-15(8-19)17(23-25)18(20,21)22/h3-5,10-11,16,24H,6-9H2,1-2H3/t16-/m0/s1
InChIKeyXBYSJXOTVTWNKI-INIZCTEOSA-N
MW419.44 g/mol
LogP3.21
Rot. Bonds6

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

N-[(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide (PubChem CID 44555668) has the molecular formula C18H21F4N3O2S and a molecular weight of 419.44 g/mol. Its IUPAC name is N-[(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
PubChem CID44555668
Molecular FormulaC18H21F4N3O2S
Molecular Weight419.44 g/mol
Exact Mass419.13
IUPAC NameN-[(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CF)c(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C18H21F4N3O2S/c1-11(2)28(26,27)24-16-6-13-4-3-12(5-14(13)7-16)9-25-10-15(8-19)17(23-25)18(20,21)22/h3-5,10-11,16,24H,6-9H2,1-2H3/t16-/m0/s1
InChIKeyXBYSJXOTVTWNKI-INIZCTEOSA-N
XLogP3.21
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2s)-5-{[4-(Hydroxymethyl)-3-(Trifluoromethyl)-1h-Pyrazol-1-Yl]methyl}-2,3-Dihydro-1h-Inden-2-Yl]propane-2-Sulfonamide
CID 44556366
(R)-N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-2,3-dihydro-1 H-inden-2-yl)propane-2-sulfonamide
CID 44555548
1-[[(2R)-2-(dimethylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole
CID 44555553
(R)-1,1,1-trifluoro-N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-2,3-dihydro-1H-inden-2-yl)methanesulfonamide
CID 44555607
N-[(2S)-5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 44555667
N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-2,3-dihydro-1H-inden-1-yl)cyclopropanesulfonamide
CID 44555730
N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-2,3-dihydro-1H-inden-1-yl)propane-2-sulfonamide
CID 44555733
N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide
CID 44556365
N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-2,3-dihydro-1H-inden-1-yl)methanesulfonamide
CID 53321322
N-[(2R)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]cyclopropanesulfonamide
CID 44555610
N-[(2S)-5-[[4-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 44555669
(S)-N-(5-((1-ethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamide
CID 44555671

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The IUPAC name of N-[(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide (CID 44555668) is N-[(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CF)c(C(F)(F)F)n3)cc2C1.
What is the InChIKey of N-[(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The InChIKey is XBYSJXOTVTWNKI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21F4N3O2S/c1-11(2)28(26,27)24-16-6-13-4-3-12(5-14(13)7-16)9-25-10-15(8-19)17(23-25)18(20,21)22/h3-5,10-11,16,24H,6-9H2,1-2H3/t16-/m0/s1.
What are the key properties of N-[(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
N-[(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide has a molecular weight of 419.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide is sourced from PubChem (CID 44555668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).