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

C27H33N5O5S — CID 135769739

IUPAC4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide
SMILESCCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCc4ccc(O)cc4)ccc3OCC)nn12
InChIInChI=1S/C27H33N5O5S/c1-4-6-7-8-9-24-29-18(3)25-27(34)30-26(31-32(24)25)22-16-21(14-15-23(22)37-5-2)38(35,36)28-17-19-10-12-20(33)13-11-19/h10-16,28,33H,4-9,17H2,1-3H3,(H,30,31,34)
InChIKeyKBDMCXNSPCYCPU-UHFFFAOYSA-N
MW539.66 g/mol
LogP4.10
Rot. Bonds12

About 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

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 (PubChem CID 135769739) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 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-[(4-hydroxyphenyl)methyl]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-[(4-hydroxyphenyl)methyl]benzenesulfonamide
PubChem CID135769739
Molecular FormulaC27H33N5O5S
Molecular Weight539.66 g/mol
Exact Mass539.22
IUPAC Name4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide
SMILESCCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCc4ccc(O)cc4)ccc3OCC)nn12
InChIInChI=1S/C27H33N5O5S/c1-4-6-7-8-9-24-29-18(3)25-27(34)30-26(31-32(24)25)22-16-21(14-15-23(22)37-5-2)38(35,36)28-17-19-10-12-20(33)13-11-19/h10-16,28,33H,4-9,17H2,1-3H3,(H,30,31,34)
InChIKeyKBDMCXNSPCYCPU-UHFFFAOYSA-N
XLogP4.10
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 54.10
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-(4-hydroxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707933
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
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-propylbenzenesulfonamide
CID 135906898
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
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
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-(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-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 135707895
4-ethoxy-N-(4-ethoxyphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707985
2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769502
4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(4-methylphenyl)ethyl]benzenesulfonamide
CID 135769648

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-[(4-hydroxyphenyl)methyl]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-[(4-hydroxyphenyl)methyl]benzenesulfonamide (CID 135769739) is 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.
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-[(4-hydroxyphenyl)methyl]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-[(4-hydroxyphenyl)methyl]benzenesulfonamide is CCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCc4ccc(O)cc4)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-[(4-hydroxyphenyl)methyl]benzenesulfonamide?
The InChIKey is KBDMCXNSPCYCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5S/c1-4-6-7-8-9-24-29-18(3)25-27(34)30-26(31-32(24)25)22-16-21(14-15-23(22)37-5-2)38(35,36)28-17-19-10-12-20(33)13-11-19/h10-16,28,33H,4-9,17H2,1-3H3,(H,30,31,34).
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-[(4-hydroxyphenyl)methyl]benzenesulfonamide?
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 has a molecular weight of 539.66 g/mol, XLogP of 4.10, 12 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-[(4-hydroxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 135769739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).