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

C27H31Cl2N5O4S — CID 135769906

IUPACN-(3,5-dichlorophenyl)-4-ethoxy-3-(7-heptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4cc(Cl)cc(Cl)c4)ccc3OCC)nn12
InChIInChI=1S/C27H31Cl2N5O4S/c1-4-6-7-8-9-10-24-30-17(3)25-27(35)31-26(32-34(24)25)22-16-21(11-12-23(22)38-5-2)39(36,37)33-20-14-18(28)13-19(29)15-20/h11-16,33H,4-10H2,1-3H3,(H,31,32,35)
InChIKeyQSUJOMCKWKHULO-UHFFFAOYSA-N
MW592.55 g/mol
LogP6.41
Rot. Bonds12

About 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

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 (PubChem CID 135769906) has the molecular formula C27H31Cl2N5O4S and a molecular weight of 592.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-4-ethoxy-3-(7-heptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
PubChem CID135769906
Molecular FormulaC27H31Cl2N5O4S
Molecular Weight592.55 g/mol
Exact Mass591.15
IUPAC NameN-(3,5-dichlorophenyl)-4-ethoxy-3-(7-heptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4cc(Cl)cc(Cl)c4)ccc3OCC)nn12
InChIInChI=1S/C27H31Cl2N5O4S/c1-4-6-7-8-9-10-24-30-17(3)25-27(35)31-26(32-34(24)25)22-16-21(11-12-23(22)38-5-2)39(36,37)33-20-14-18(28)13-19(29)15-20/h11-16,33H,4-10H2,1-3H3,(H,31,32,35)
InChIKeyQSUJOMCKWKHULO-UHFFFAOYSA-N
XLogP6.41
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[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-(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-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-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-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-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-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-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-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 135707902

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4cc(Cl)cc(Cl)c4)ccc3OCC)nn12.
What is the InChIKey of 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?
The InChIKey is QSUJOMCKWKHULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O4S/c1-4-6-7-8-9-10-24-30-17(3)25-27(35)31-26(32-34(24)25)22-16-21(11-12-23(22)38-5-2)39(36,37)33-20-14-18(28)13-19(29)15-20/h11-16,33H,4-10H2,1-3H3,(H,31,32,35).
What are the key properties of 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?
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 has a molecular weight of 592.55 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135769906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).