N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid

C29H34F3N3O5S — CID 159662108

About N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid

N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 159662108) has the molecular formula C29H34F3N3O5S and a molecular weight of 593.67 g/mol. Its IUPAC name is N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 159662108
• Molecular Formula: C29H34F3N3O5S
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.22
• IUPAC Name: N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(CCC2CCC2)CO3)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H33N3O3S.C2HF3O2/c1-30-17-27(28-19-30)34(31,32)29-16-22-11-13-26-25(15-22)24(14-21-6-3-2-4-7-21)23(18-33-26)12-10-20-8-5-9-20;3-2(4,5)1(6)7/h2-4,6-7,11,13,15,17,19-20,23-24,29H,5,8-10,12,14,16,18H2,1H3;(H,6,7)
• InChIKey: JGYRBTSWISJWMX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid (CID 159662108) is N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid is Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(CCC2CCC2)CO3)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is JGYRBTSWISJWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S.C2HF3O2/c1-30-17-27(28-19-30)34(31,32)29-16-22-11-13-26-25(15-22)24(14-21-6-3-2-4-7-21)23(18-33-26)12-10-20-8-5-9-20;3-2(4,5)1(6)7/h2-4,6-7,11,13,15,17,19-20,23-24,29H,5,8-10,12,14,16,18H2,1H3;(H,6,7).

What are the key properties of N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid?

N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 593.67 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159662108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).