4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide

C28H35N5O5S — CID 135769718

IUPAC4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide
SMILESCCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC(CO)c4ccccc4)ccc3OCC)nn12
InChIInChI=1S/C28H35N5O5S/c1-4-6-7-11-14-25-29-19(3)26-28(35)30-27(31-33(25)26)22-17-21(15-16-24(22)38-5-2)39(36,37)32-23(18-34)20-12-9-8-10-13-20/h8-10,12-13,15-17,23,32,34H,4-7,11,14,18H2,1-3H3,(H,30,31,35)
InChIKeyBHIPWICODAIFMA-UHFFFAOYSA-N
MW553.69 g/mol
LogP3.93
Rot. Bonds13

About 4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide

4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide (PubChem CID 135769718) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is 4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide
PubChem CID135769718
Molecular FormulaC28H35N5O5S
Molecular Weight553.69 g/mol
Exact Mass553.24
IUPAC Name4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide
SMILESCCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC(CO)c4ccccc4)ccc3OCC)nn12
InChIInChI=1S/C28H35N5O5S/c1-4-6-7-11-14-25-29-19(3)26-28(35)30-27(31-33(25)26)22-17-21(15-16-24(22)38-5-2)39(36,37)32-23(18-34)20-12-9-8-10-13-20/h8-10,12-13,15-17,23,32,34H,4-7,11,14,18H2,1-3H3,(H,30,31,35)
InChIKeyBHIPWICODAIFMA-UHFFFAOYSA-N
XLogP3.93
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-(2-hydroxy-1-phenylethyl)-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769753
4-ethoxy-N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707935
4-ethoxy-N-(2-hydroxy-2-phenylethyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707938
4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide
CID 135769739
N-(3,5-dichlorophenyl)-4-ethoxy-3-(7-heptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769906
N-(4-chlorophenyl)-4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769931
N-[4-(dimethylamino)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769938
(2S)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-N,N-dimethylpropanamide
CID 135428687
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-propylbenzenesulfonamide
CID 135906898
N-(1-cyclohexyl-3-hydroxypropan-2-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135708015
N-benzyl-N-(2,2-dimethylpropyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769951
2-[2-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769448

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide?
The IUPAC name of 4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide (CID 135769718) is 4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide is CCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC(CO)c4ccccc4)ccc3OCC)nn12.
What is the InChIKey of 4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide?
The InChIKey is BHIPWICODAIFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-4-6-7-11-14-25-29-19(3)26-28(35)30-27(31-33(25)26)22-17-21(15-16-24(22)38-5-2)39(36,37)32-23(18-34)20-12-9-8-10-13-20/h8-10,12-13,15-17,23,32,34H,4-7,11,14,18H2,1-3H3,(H,30,31,35).
What are the key properties of 4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide?
4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide has a molecular weight of 553.69 g/mol, XLogP of 3.93, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 135769718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).