3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane

C27H33N5O5S — CID 159178548

IUPAC3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane
SMILESC.CCOc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C26H29N5O5S.CH4/c1-4-36-21-14-13-18(37(33,34)30-20-11-7-8-12-22(20)35-3)15-19(21)24-28-26(32)23-16(2)27-25(31(23)29-24)17-9-5-6-10-17;/h7-8,11-15,17,30H,4-6,9-10H2,1-3H3,(H,28,29,32);1H4
InChIKeyKMOYOCJHRJMEAL-UHFFFAOYSA-N
MW539.66 g/mol
LogP4.89
Rot. Bonds8

About 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane

3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane (PubChem CID 159178548) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 g/mol. Its IUPAC name is 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane.

Molecular Properties

Compound Name3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane
PubChem CID159178548
Molecular FormulaC27H33N5O5S
Molecular Weight539.66 g/mol
Exact Mass539.22
IUPAC Name3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane
SMILESC.CCOc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C26H29N5O5S.CH4/c1-4-36-21-14-13-18(37(33,34)30-20-11-7-8-12-22(20)35-3)15-19(21)24-28-26(32)23-16(2)27-25(31(23)29-24)17-9-5-6-10-17;/h7-8,11-15,17,30H,4-6,9-10H2,1-3H3,(H,28,29,32);1H4
InChIKeyKMOYOCJHRJMEAL-UHFFFAOYSA-N
XLogP4.89
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane?
The IUPAC name of 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane (CID 159178548) is 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane.
What is the SMILES notation for 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane?
The canonical SMILES for 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane is C.CCOc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane?
The InChIKey is KMOYOCJHRJMEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S.CH4/c1-4-36-21-14-13-18(37(33,34)30-20-11-7-8-12-22(20)35-3)15-19(21)24-28-26(32)23-16(2)27-25(31(23)29-24)17-9-5-6-10-17;/h7-8,11-15,17,30H,4-6,9-10H2,1-3H3,(H,28,29,32);1H4.
What are the key properties of 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane?
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane has a molecular weight of 539.66 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane is sourced from PubChem (CID 159178548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).