N-[3-(1,3-dioxolan-4-ylmethoxy)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

About N-[3-(1,3-dioxolan-4-ylmethoxy)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

N-[3-(1,3-dioxolan-4-ylmethoxy)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 135708039) has the molecular formula C24H33N5O7S and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[3-(1,3-dioxolan-4-ylmethoxy)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name	N-[3-(1,3-dioxolan-4-ylmethoxy)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
PubChem CID	135708039
Molecular Formula	C24H33N5O7S
Molecular Weight	535.62 g/mol
Exact Mass	535.21
IUPAC Name	N-[3-(1,3-dioxolan-4-ylmethoxy)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILES	CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCOCC4COCO4)ccc3OCC)nn12
InChI	InChI=1S/C24H33N5O7S/c1-4-7-21-26-16(3)22-24(30)27-23(28-29(21)22)19-12-18(8-9-20(19)35-5-2)37(31,32)25-10-6-11-33-13-17-14-34-15-36-17/h8-9,12,17,25H,4-7,10-11,13-15H2,1-3H3,(H,27,28,30)
InChIKey	GKUNMOOLNCJICW-UHFFFAOYSA-N
XLogP	1.80
TPSA	146.14 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	13
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxolan-4-ylmethoxy)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

The IUPAC name of N-[3-(1,3-dioxolan-4-ylmethoxy)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 135708039) is N-[3-(1,3-dioxolan-4-ylmethoxy)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

What is the SMILES notation for N-[3-(1,3-dioxolan-4-ylmethoxy)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

The canonical SMILES for N-[3-(1,3-dioxolan-4-ylmethoxy)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCOCC4COCO4)ccc3OCC)nn12.

What is the InChIKey of N-[3-(1,3-dioxolan-4-ylmethoxy)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

The InChIKey is GKUNMOOLNCJICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O7S/c1-4-7-21-26-16(3)22-24(30)27-23(28-29(21)22)19-12-18(8-9-20(19)35-5-2)37(31,32)25-10-6-11-33-13-17-14-34-15-36-17/h8-9,12,17,25H,4-7,10-11,13-15H2,1-3H3,(H,27,28,30).

What are the key properties of N-[3-(1,3-dioxolan-4-ylmethoxy)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

N-[3-(1,3-dioxolan-4-ylmethoxy)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 535.62 g/mol, XLogP of 1.80, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-dioxolan-4-ylmethoxy)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135708039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).