N'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide

C27H33N5O3S — CID 118481206

IUPACN'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide
SMILESCC(C)(C)c1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)C4C5CC6CC(C5)CC4C6)cnc32)cc1
InChIInChI=1S/C27H33N5O3S/c1-27(2,3)20-4-6-21(7-5-20)36(34,35)32-9-8-22-25(32)28-15-23(29-22)30-31-26(33)24-18-11-16-10-17(13-18)14-19(24)12-16/h4-9,15-19,24H,10-14H2,1-3H3,(H,29,30)(H,31,33)
InChIKeyGRQZOWIXNWJDLE-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.48
Rot. Bonds5

About N'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide

N'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide (PubChem CID 118481206) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is N'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide.

Molecular Properties

Compound NameN'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide
PubChem CID118481206
Molecular FormulaC27H33N5O3S
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC NameN'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide
SMILESCC(C)(C)c1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)C4C5CC6CC(C5)CC4C6)cnc32)cc1
InChIInChI=1S/C27H33N5O3S/c1-27(2,3)20-4-6-21(7-5-20)36(34,35)32-9-8-22-25(32)28-15-23(29-22)30-31-26(33)24-18-11-16-10-17(13-18)14-19(24)12-16/h4-9,15-19,24H,10-14H2,1-3H3,(H,29,30)(H,31,33)
InChIKeyGRQZOWIXNWJDLE-UHFFFAOYSA-N
XLogP4.48
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4''-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-biphenyl-2-sulfonic acid diphenylacetyl-amide
CID 9895212
N-(benzenesulfonyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanamide
CID 10626543
N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]pentanamide
CID 9809637
Pentanoic acid [2-butyl-3-(2''-hexanoylsulfamoyl-biphenyl-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-6-yl]-amide
CID 44310069
Pentanoic acid [2-butyl-3-(2''-pentanoylsulfamoyl-biphenyl-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-6-yl]-amide
CID 19754050
4-amino-N-(3'-oxo-2',3'-dihydro-1'H-spiro[cyclohexane-1,4'-pyrimido[5',4':4,5]pyrrolo[2,1-c][1,2,4]triazin]-7'-yl)benzenesulfonamide
CID 162360418
N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-propylphenyl]sulfonyl-3-phenylpropanamide
CID 44211585
N-[2-butyl-3-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide
CID 19754049
2-butyl-3-[[2'-[(amino)sulfonyl][1,1'-biphenyl]-4-yl]methyl]-7-methyl-6-[(1-oxopentyl)amino]-3H-imidazo[4,5-b]pyridine
CID 19754052
N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide
CID 19754054
2-butyl-3-[[2'-[[(1,1-dimethyl-ethyl)amino]sulfonyl][1,1'-biphenyl]-4-yl]methyl]-6-[(1-oxopentyl)amino]-3H-imidazo[4,5-b]pyridine
CID 19754056
2-butyl-3-[[2'-[[(2,2-diphenyl-1-oxoethyl)amino]sulfonyl][1,1'-biphenyl]-4-yl]methyl]-7-methyl-6-[(1-oxopentyl)amino]-3H-imidazo[4,5-b]pyridine
CID 19754058

Frequently Asked Questions

What is the IUPAC name of N'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide?
The IUPAC name of N'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide (CID 118481206) is N'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide.
What is the SMILES notation for N'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide?
The canonical SMILES for N'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide is CC(C)(C)c1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)C4C5CC6CC(C5)CC4C6)cnc32)cc1.
What is the InChIKey of N'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide?
The InChIKey is GRQZOWIXNWJDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-27(2,3)20-4-6-21(7-5-20)36(34,35)32-9-8-22-25(32)28-15-23(29-22)30-31-26(33)24-18-11-16-10-17(13-18)14-19(24)12-16/h4-9,15-19,24H,10-14H2,1-3H3,(H,29,30)(H,31,33).
What are the key properties of N'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide?
N'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide has a molecular weight of 507.66 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]adamantane-2-carbohydrazide is sourced from PubChem (CID 118481206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).