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

C31H41N5O8S — CID 135707979

IUPAC4-ethoxy-N-(3-methoxypropyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCCOC)Cc4cc(OC)c(OC)c(OC)c4)ccc3OCC)nn12
InChIInChI=1S/C31H41N5O8S/c1-8-11-27-32-20(3)28-31(37)33-30(34-36(27)28)23-18-22(12-13-24(23)44-9-2)45(38,39)35(14-10-15-40-4)19-21-16-25(41-5)29(43-7)26(17-21)42-6/h12-13,16-18H,8-11,14-15,19H2,1-7H3,(H,33,34,37)
InChIKeyZGQUVCYIOSCGEE-UHFFFAOYSA-N
MW643.76 g/mol
LogP4.00
Rot. Bonds16

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

4-ethoxy-N-(3-methoxypropyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide (PubChem CID 135707979) has the molecular formula C31H41N5O8S and a molecular weight of 643.76 g/mol. Its IUPAC name is 4-ethoxy-N-(3-methoxypropyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-(3-methoxypropyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
PubChem CID135707979
Molecular FormulaC31H41N5O8S
Molecular Weight643.76 g/mol
Exact Mass643.27
IUPAC Name4-ethoxy-N-(3-methoxypropyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCCOC)Cc4cc(OC)c(OC)c(OC)c4)ccc3OCC)nn12
InChIInChI=1S/C31H41N5O8S/c1-8-11-27-32-20(3)28-31(37)33-30(34-36(27)28)23-18-22(12-13-24(23)44-9-2)45(38,39)35(14-10-15-40-4)19-21-16-25(41-5)29(43-7)26(17-21)42-6/h12-13,16-18H,8-11,14-15,19H2,1-7H3,(H,33,34,37)
InChIKeyZGQUVCYIOSCGEE-UHFFFAOYSA-N
XLogP4.00
TPSA146.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.76
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(3-methoxypropyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-(3-methoxypropyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide (CID 135707979) is 4-ethoxy-N-(3-methoxypropyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-(3-methoxypropyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-(3-methoxypropyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCCOC)Cc4cc(OC)c(OC)c(OC)c4)ccc3OCC)nn12.
What is the InChIKey of 4-ethoxy-N-(3-methoxypropyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is ZGQUVCYIOSCGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O8S/c1-8-11-27-32-20(3)28-31(37)33-30(34-36(27)28)23-18-22(12-13-24(23)44-9-2)45(38,39)35(14-10-15-40-4)19-21-16-25(41-5)29(43-7)26(17-21)42-6/h12-13,16-18H,8-11,14-15,19H2,1-7H3,(H,33,34,37).
What are the key properties of 4-ethoxy-N-(3-methoxypropyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?
4-ethoxy-N-(3-methoxypropyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 643.76 g/mol, XLogP of 4.00, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(3-methoxypropyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 135707979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).