N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-N-propan-2-ylsulfonylpropane-2-sulfonamide

C26H37N5O6S2 — CID 135604926

About N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-N-propan-2-ylsulfonylpropane-2-sulfonamide

N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-N-propan-2-ylsulfonylpropane-2-sulfonamide (PubChem CID 135604926) has the molecular formula C26H37N5O6S2 and a molecular weight of 579.75 g/mol. Its IUPAC name is N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-N-propan-2-ylsulfonylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-N-propan-2-ylsulfonylpropane-2-sulfonamide
• PubChem CID: 135604926
• Molecular Formula: C26H37N5O6S2
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.22
• IUPAC Name: N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-N-propan-2-ylsulfonylpropane-2-sulfonamide
• SMILES: CCCOc1ccc(N(S(=O)(=O)C(C)C)S(=O)(=O)C(C)C)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
• InChI: InChI=1S/C26H37N5O6S2/c1-7-14-37-22-13-12-20(31(38(33,34)16(2)3)39(35,36)17(4)5)15-21(22)24-28-26(32)23-18(6)27-25(30(23)29-24)19-10-8-9-11-19/h12-13,15-17,19H,7-11,14H2,1-6H3,(H,28,29,32)
• InChIKey: YMNRSPXDORVWRK-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 143.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-N-propan-2-ylsulfonylpropane-2-sulfonamide?

The IUPAC name of N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-N-propan-2-ylsulfonylpropane-2-sulfonamide (CID 135604926) is N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-N-propan-2-ylsulfonylpropane-2-sulfonamide.

What is the SMILES notation for N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-N-propan-2-ylsulfonylpropane-2-sulfonamide?

The canonical SMILES for N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-N-propan-2-ylsulfonylpropane-2-sulfonamide is CCCOc1ccc(N(S(=O)(=O)C(C)C)S(=O)(=O)C(C)C)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1.

What is the InChIKey of N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-N-propan-2-ylsulfonylpropane-2-sulfonamide?

The InChIKey is YMNRSPXDORVWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O6S2/c1-7-14-37-22-13-12-20(31(38(33,34)16(2)3)39(35,36)17(4)5)15-21(22)24-28-26(32)23-18(6)27-25(30(23)29-24)19-10-8-9-11-19/h12-13,15-17,19H,7-11,14H2,1-6H3,(H,28,29,32).

What are the key properties of N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-N-propan-2-ylsulfonylpropane-2-sulfonamide?

N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-N-propan-2-ylsulfonylpropane-2-sulfonamide has a molecular weight of 579.75 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-N-propan-2-ylsulfonylpropane-2-sulfonamide is sourced from PubChem (CID 135604926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).