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

C27H34N6O4S — CID 135769938

IUPACN-[4-(dimethylamino)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(N(C)C)cc4)ccc3OCC)nn12
InChIInChI=1S/C27H34N6O4S/c1-6-8-9-10-24-28-18(3)25-27(34)29-26(30-33(24)25)22-17-21(15-16-23(22)37-7-2)38(35,36)31-19-11-13-20(14-12-19)32(4)5/h11-17,31H,6-10H2,1-5H3,(H,29,30,34)
InChIKeyPQVRVFPVFZLARR-UHFFFAOYSA-N
MW538.67 g/mol
LogP4.39
Rot. Bonds11

About 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

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 (PubChem CID 135769938) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
PubChem CID135769938
Molecular FormulaC27H34N6O4S
Molecular Weight538.67 g/mol
Exact Mass538.24
IUPAC NameN-[4-(dimethylamino)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(N(C)C)cc4)ccc3OCC)nn12
InChIInChI=1S/C27H34N6O4S/c1-6-8-9-10-24-28-18(3)25-27(34)29-26(30-33(24)25)22-17-21(15-16-23(22)37-7-2)38(35,36)31-19-11-13-20(14-12-19)32(4)5/h11-17,31H,6-10H2,1-5H3,(H,29,30,34)
InChIKeyPQVRVFPVFZLARR-UHFFFAOYSA-N
XLogP4.39
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(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
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
4-ethoxy-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707991
4-ethoxy-N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707987
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
4-ethoxy-N-(4-methoxy-3-propan-2-yloxyphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707967
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-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-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
4-ethoxy-N-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707966
4-ethoxy-N-[2-(N-methylanilino)ethyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707899

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(N(C)C)cc4)ccc3OCC)nn12.
What is the InChIKey of 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?
The InChIKey is PQVRVFPVFZLARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-6-8-9-10-24-28-18(3)25-27(34)29-26(30-33(24)25)22-17-21(15-16-23(22)37-7-2)38(35,36)31-19-11-13-20(14-12-19)32(4)5/h11-17,31H,6-10H2,1-5H3,(H,29,30,34).
What are the key properties of 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?
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 has a molecular weight of 538.67 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135769938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).