3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide

C27H29Cl2N5O4S — CID 135769552

IUPAC3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1-c1nn2c(C3CCCCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C27H29Cl2N5O4S/c1-3-38-23-13-11-19(39(36,37)33-22-14-18(28)10-12-21(22)29)15-20(23)25-31-27(35)24-16(2)30-26(34(24)32-25)17-8-6-4-5-7-9-17/h10-15,17,33H,3-9H2,1-2H3,(H,31,32,35)
InChIKeyDUHLUINDRDVOJL-UHFFFAOYSA-N
MW590.53 g/mol
LogP6.34
Rot. Bonds7

About 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide

3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide (PubChem CID 135769552) has the molecular formula C27H29Cl2N5O4S and a molecular weight of 590.53 g/mol. Its IUPAC name is 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide
PubChem CID135769552
Molecular FormulaC27H29Cl2N5O4S
Molecular Weight590.53 g/mol
Exact Mass589.13
IUPAC Name3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1-c1nn2c(C3CCCCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C27H29Cl2N5O4S/c1-3-38-23-13-11-19(39(36,37)33-22-14-18(28)10-12-21(22)29)15-20(23)25-31-27(35)24-16(2)30-26(34(24)32-25)17-8-6-4-5-7-9-17/h10-15,17,33H,3-9H2,1-2H3,(H,31,32,35)
InChIKeyDUHLUINDRDVOJL-UHFFFAOYSA-N
XLogP6.34
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.53
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide?
The IUPAC name of 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide (CID 135769552) is 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide.
What is the SMILES notation for 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide?
The canonical SMILES for 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1-c1nn2c(C3CCCCCC3)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide?
The InChIKey is DUHLUINDRDVOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O4S/c1-3-38-23-13-11-19(39(36,37)33-22-14-18(28)10-12-21(22)29)15-20(23)25-31-27(35)24-16(2)30-26(34(24)32-25)17-8-6-4-5-7-9-17/h10-15,17,33H,3-9H2,1-2H3,(H,31,32,35).
What are the key properties of 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide?
3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide has a molecular weight of 590.53 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 135769552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).