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

C22H22F3N3O4S — CID 53319053

IUPACN-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NC1CCc2cc(Cn3cc(CO)c(C(F)(F)F)n3)ccc21
InChIInChI=1S/C22H22F3N3O4S/c1-32-19-4-2-3-5-20(19)33(30,31)27-18-9-7-15-10-14(6-8-17(15)18)11-28-12-16(13-29)21(26-28)22(23,24)25/h2-6,8,10,12,18,27,29H,7,9,11,13H2,1H3
InChIKeyLZLBCJPXFBVTOJ-UHFFFAOYSA-N
MW481.50 g/mol
LogP3.42
Rot. Bonds7

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

N-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-2-methoxybenzenesulfonamide (PubChem CID 53319053) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-2-methoxybenzenesulfonamide
PubChem CID53319053
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC NameN-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NC1CCc2cc(Cn3cc(CO)c(C(F)(F)F)n3)ccc21
InChIInChI=1S/C22H22F3N3O4S/c1-32-19-4-2-3-5-20(19)33(30,31)27-18-9-7-15-10-14(6-8-17(15)18)11-28-12-16(13-29)21(26-28)22(23,24)25/h2-6,8,10,12,18,27,29H,7,9,11,13H2,1H3
InChIKeyLZLBCJPXFBVTOJ-UHFFFAOYSA-N
XLogP3.42
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-2-methoxybenzenesulfonamide (CID 53319053) is N-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)NC1CCc2cc(Cn3cc(CO)c(C(F)(F)F)n3)ccc21.
What is the InChIKey of N-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-2-methoxybenzenesulfonamide?
The InChIKey is LZLBCJPXFBVTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-32-19-4-2-3-5-20(19)33(30,31)27-18-9-7-15-10-14(6-8-17(15)18)11-28-12-16(13-29)21(26-28)22(23,24)25/h2-6,8,10,12,18,27,29H,7,9,11,13H2,1H3.
What are the key properties of N-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-2-methoxybenzenesulfonamide?
N-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-2-methoxybenzenesulfonamide has a molecular weight of 481.50 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 53319053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).