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

C29H37N5O6S — CID 135707966

IUPAC4-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
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(OC)c(OCCC(C)C)c4)ccc3OCC)nn12
InChIInChI=1S/C29H37N5O6S/c1-7-9-26-30-19(5)27-29(35)31-28(32-34(26)27)22-17-21(11-13-23(22)39-8-2)41(36,37)33-20-10-12-24(38-6)25(16-20)40-15-14-18(3)4/h10-13,16-18,33H,7-9,14-15H2,1-6H3,(H,31,32,35)
InChIKeyNNANAGZKLRDLOL-UHFFFAOYSA-N
MW583.71 g/mol
LogP4.98
Rot. Bonds13

About 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

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 (PubChem CID 135707966) has the molecular formula C29H37N5O6S and a molecular weight of 583.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID135707966
Molecular FormulaC29H37N5O6S
Molecular Weight583.71 g/mol
Exact Mass583.25
IUPAC Name4-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
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(OC)c(OCCC(C)C)c4)ccc3OCC)nn12
InChIInChI=1S/C29H37N5O6S/c1-7-9-26-30-19(5)27-29(35)31-28(32-34(26)27)22-17-21(11-13-23(22)39-8-2)41(36,37)33-20-10-12-24(38-6)25(16-20)40-15-14-18(3)4/h10-13,16-18,33H,7-9,14-15H2,1-6H3,(H,31,32,35)
InChIKeyNNANAGZKLRDLOL-UHFFFAOYSA-N
XLogP4.98
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.71
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-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-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-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-propylbenzenesulfonamide
CID 135906898
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
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-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
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
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
(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
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[3-(2-ethylbutoxy)-4-methoxyphenyl]benzenesulfonamide
CID 135769580
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(OC)c(OCCC(C)C)c4)ccc3OCC)nn12.
What is the InChIKey of 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?
The InChIKey is NNANAGZKLRDLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6S/c1-7-9-26-30-19(5)27-29(35)31-28(32-34(26)27)22-17-21(11-13-23(22)39-8-2)41(36,37)33-20-10-12-24(38-6)25(16-20)40-15-14-18(3)4/h10-13,16-18,33H,7-9,14-15H2,1-6H3,(H,31,32,35).
What are the key properties of 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?
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 has a molecular weight of 583.71 g/mol, XLogP of 4.98, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135707966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).