N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide

C28H38N4O6S2 — CID 170791358

About N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide

N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide (PubChem CID 170791358) has the molecular formula C28H38N4O6S2 and a molecular weight of 590.77 g/mol. Its IUPAC name is N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide.

Molecular Properties

• Compound Name: N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide
• PubChem CID: 170791358
• Molecular Formula: C28H38N4O6S2
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.22
• IUPAC Name: N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide
• SMILES: CC12CCN(c3cc(NS(=O)(=O)CCO)ccc3C(=O)Nc3ccc4c(c3)N(S(=O)(=O)C(C)(C)C)CC4)CC1C2
• InChI: InChI=1S/C28H38N4O6S2/c1-27(2,3)40(37,38)32-11-9-19-5-6-21(15-24(19)32)29-26(34)23-8-7-22(30-39(35,36)14-13-33)16-25(23)31-12-10-28(4)17-20(28)18-31/h5-8,15-16,20,30,33H,9-14,17-18H2,1-4H3,(H,29,34)
• InChIKey: QJKVLJABBXLECO-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 136.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide?

The IUPAC name of N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide (CID 170791358) is N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide.

What is the SMILES notation for N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide?

The canonical SMILES for N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide is CC12CCN(c3cc(NS(=O)(=O)CCO)ccc3C(=O)Nc3ccc4c(c3)N(S(=O)(=O)C(C)(C)C)CC4)CC1C2.

What is the InChIKey of N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide?

The InChIKey is QJKVLJABBXLECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O6S2/c1-27(2,3)40(37,38)32-11-9-19-5-6-21(15-24(19)32)29-26(34)23-8-7-22(30-39(35,36)14-13-33)16-25(23)31-12-10-28(4)17-20(28)18-31/h5-8,15-16,20,30,33H,9-14,17-18H2,1-4H3,(H,29,34).

What are the key properties of N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide?

N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide has a molecular weight of 590.77 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide is sourced from PubChem (CID 170791358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).