N-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide

C21H26F3N3O2S — CID 53323974

IUPACN-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3nc(C(F)(F)F)c4c3CCCC4)cc2C1
InChIInChI=1S/C21H26F3N3O2S/c1-13(2)30(28,29)26-17-10-15-8-7-14(9-16(15)11-17)12-27-19-6-4-3-5-18(19)20(25-27)21(22,23)24/h7-9,13,17,26H,3-6,10-12H2,1-2H3/t17-/m0/s1
InChIKeyBZZWAKXRPMLXKU-KRWDZBQOSA-N
MW441.52 g/mol
LogP3.62
Rot. Bonds5

About N-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide

N-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide (PubChem CID 53323974) has the molecular formula C21H26F3N3O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is N-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
PubChem CID53323974
Molecular FormulaC21H26F3N3O2S
Molecular Weight441.52 g/mol
Exact Mass441.17
IUPAC NameN-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3nc(C(F)(F)F)c4c3CCCC4)cc2C1
InChIInChI=1S/C21H26F3N3O2S/c1-13(2)30(28,29)26-17-10-15-8-7-14(9-16(15)11-17)12-27-19-6-4-3-5-18(19)20(25-27)21(22,23)24/h7-9,13,17,26H,3-6,10-12H2,1-2H3/t17-/m0/s1
InChIKeyBZZWAKXRPMLXKU-KRWDZBQOSA-N
XLogP3.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The IUPAC name of N-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide (CID 53323974) is N-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3nc(C(F)(F)F)c4c3CCCC4)cc2C1.
What is the InChIKey of N-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The InChIKey is BZZWAKXRPMLXKU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26F3N3O2S/c1-13(2)30(28,29)26-17-10-15-8-7-14(9-16(15)11-17)12-27-19-6-4-3-5-18(19)20(25-27)21(22,23)24/h7-9,13,17,26H,3-6,10-12H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
N-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide has a molecular weight of 441.52 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide is sourced from PubChem (CID 53323974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).