N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

C27H33N5O6S — CID 135708020

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-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)NCCc4ccc(OC)c(OC)c4)ccc3OCC)nn12
InChIInChI=1S/C27H33N5O6S/c1-6-8-24-29-17(3)25-27(33)30-26(31-32(24)25)20-16-19(10-12-21(20)38-7-2)39(34,35)28-14-13-18-9-11-22(36-4)23(15-18)37-5/h9-12,15-16,28H,6-8,13-14H2,1-5H3,(H,30,31,33)
InChIKeyUBARINQSIIAZEH-UHFFFAOYSA-N
MW555.66 g/mol
LogP3.28
Rot. Bonds12

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 135708020) has the molecular formula C27H33N5O6S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
PubChem CID135708020
Molecular FormulaC27H33N5O6S
Molecular Weight555.66 g/mol
Exact Mass555.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-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)NCCc4ccc(OC)c(OC)c4)ccc3OCC)nn12
InChIInChI=1S/C27H33N5O6S/c1-6-8-24-29-17(3)25-27(33)30-26(31-32(24)25)20-16-19(10-12-21(20)38-7-2)39(34,35)28-14-13-18-9-11-22(36-4)23(15-18)37-5/h9-12,15-16,28H,6-8,13-14H2,1-5H3,(H,30,31,33)
InChIKeyUBARINQSIIAZEH-UHFFFAOYSA-N
XLogP3.28
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 135708020) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-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 N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-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)NCCc4ccc(OC)c(OC)c4)ccc3OCC)nn12.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The InChIKey is UBARINQSIIAZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6S/c1-6-8-24-29-17(3)25-27(33)30-26(31-32(24)25)20-16-19(10-12-21(20)38-7-2)39(34,35)28-14-13-18-9-11-22(36-4)23(15-18)37-5/h9-12,15-16,28H,6-8,13-14H2,1-5H3,(H,30,31,33).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 555.66 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135708020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).