4-ethoxy-N-(3-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

About 4-ethoxy-N-(3-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

4-ethoxy-N-(3-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 135769654) has the molecular formula C34H47N5O6S and a molecular weight of 653.85 g/mol. Its IUPAC name is 4-ethoxy-N-(3-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name	4-ethoxy-N-(3-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
PubChem CID	135769654
Molecular Formula	C34H47N5O6S
Molecular Weight	653.85 g/mol
Exact Mass	653.32
IUPAC Name	4-ethoxy-N-(3-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILES	CCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCCO)Cc4ccc(OC)cc4)ccc3OCC)nn12
InChI	InChI=1S/C34H47N5O6S/c1-6-9-10-11-13-26(7-2)33-35-24(4)31-34(41)36-32(37-39(31)33)29-22-28(18-19-30(29)45-8-3)46(42,43)38(20-12-21-40)23-25-14-16-27(44-5)17-15-25/h14-19,22,26,40H,6-13,20-21,23H2,1-5H3,(H,36,37,41)
InChIKey	QQFZUQJQDATYSB-UHFFFAOYSA-N
XLogP	5.84
TPSA	139.12 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	18
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.85
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-ethoxy-N-(3-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 135769654) is 4-ethoxy-N-(3-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

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

The canonical SMILES for 4-ethoxy-N-(3-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is CCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCCO)Cc4ccc(OC)cc4)ccc3OCC)nn12.

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

The InChIKey is QQFZUQJQDATYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O6S/c1-6-9-10-11-13-26(7-2)33-35-24(4)31-34(41)36-32(37-39(31)33)29-22-28(18-19-30(29)45-8-3)46(42,43)38(20-12-21-40)23-25-14-16-27(44-5)17-15-25/h14-19,22,26,40H,6-13,20-21,23H2,1-5H3,(H,36,37,41).

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

4-ethoxy-N-(3-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 653.85 g/mol, XLogP of 5.84, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-(3-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135769654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).