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

C18H22F3N3O3S — CID 44555729

IUPACN-[(2S)-5-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3ncc(CO)c3C(F)(F)F)cc2C1
InChIInChI=1S/C18H22F3N3O3S/c1-11(2)28(26,27)23-16-6-13-4-3-12(5-14(13)7-16)9-24-17(18(19,20)21)15(10-25)8-22-24/h3-5,8,11,16,23,25H,6-7,9-10H2,1-2H3/t16-/m0/s1
InChIKeyIBIPTSGOBSUSDD-INIZCTEOSA-N
MW417.45 g/mol
LogP2.24
Rot. Bonds6

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

N-[(2S)-5-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide (PubChem CID 44555729) has the molecular formula C18H22F3N3O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is N-[(2S)-5-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-5-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
PubChem CID44555729
Molecular FormulaC18H22F3N3O3S
Molecular Weight417.45 g/mol
Exact Mass417.13
IUPAC NameN-[(2S)-5-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3ncc(CO)c3C(F)(F)F)cc2C1
InChIInChI=1S/C18H22F3N3O3S/c1-11(2)28(26,27)23-16-6-13-4-3-12(5-14(13)7-16)9-24-17(18(19,20)21)15(10-25)8-22-24/h3-5,8,11,16,23,25H,6-7,9-10H2,1-2H3/t16-/m0/s1
InChIKeyIBIPTSGOBSUSDD-INIZCTEOSA-N
XLogP2.24
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.24
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)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The IUPAC name of N-[(2S)-5-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide (CID 44555729) is N-[(2S)-5-[[4-(hydroxymethyl)-5-(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-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(2S)-5-[[4-(hydroxymethyl)-5-(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(Cn3ncc(CO)c3C(F)(F)F)cc2C1.
What is the InChIKey of N-[(2S)-5-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The InChIKey is IBIPTSGOBSUSDD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22F3N3O3S/c1-11(2)28(26,27)23-16-6-13-4-3-12(5-14(13)7-16)9-24-17(18(19,20)21)15(10-25)8-22-24/h3-5,8,11,16,23,25H,6-7,9-10H2,1-2H3/t16-/m0/s1.
What are the key properties of N-[(2S)-5-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
N-[(2S)-5-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide has a molecular weight of 417.45 g/mol, XLogP of 2.24, 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)-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide is sourced from PubChem (CID 44555729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).