N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide

C22H29N5O4S — CID 135698350

IUPACN-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)C(C)C)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C22H29N5O4S/c1-5-31-18-11-10-16(26-32(29,30)13(2)3)12-17(18)20-24-22(28)19-14(4)23-21(27(19)25-20)15-8-6-7-9-15/h10-13,15,26H,5-9H2,1-4H3,(H,24,25,28)
InChIKeyGJPSOCKIZWSQBW-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.60
Rot. Bonds7

About N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide

N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide (PubChem CID 135698350) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide
PubChem CID135698350
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC NameN-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)C(C)C)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C22H29N5O4S/c1-5-31-18-11-10-16(26-32(29,30)13(2)3)12-17(18)20-24-22(28)19-14(4)23-21(27(19)25-20)15-8-6-7-9-15/h10-13,15,26H,5-9H2,1-4H3,(H,24,25,28)
InChIKeyGJPSOCKIZWSQBW-UHFFFAOYSA-N
XLogP3.60
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide?
The IUPAC name of N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide (CID 135698350) is N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide is CCOc1ccc(NS(=O)(=O)C(C)C)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1.
What is the InChIKey of N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide?
The InChIKey is GJPSOCKIZWSQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-5-31-18-11-10-16(26-32(29,30)13(2)3)12-17(18)20-24-22(28)19-14(4)23-21(27(19)25-20)15-8-6-7-9-15/h10-13,15,26H,5-9H2,1-4H3,(H,24,25,28).
What are the key properties of N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide?
N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide has a molecular weight of 459.57 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide is sourced from PubChem (CID 135698350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).