4-amino-N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide;N-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfamoyl]phenyl]acetamide

C48H48N10O7S2 — CID 157331108

IUPAC4-amino-N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide;N-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)cc1.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(NS(=O)(=O)c4ccc(N)cc4)c3)nc12
InChIInChI=1S/C25H25N5O4S.C23H23N5O3S/c1-15(31)28-17-8-10-19(11-9-17)35(33,34)30-18-7-5-6-16(12-18)21-14-27-24-22(29-21)20(13-26-24)23(32)25(2,3)4;1-23(2,3)21(29)18-12-25-22-20(18)27-19(13-26-22)14-5-4-6-16(11-14)28-32(30,31)17-9-7-15(24)8-10-17/h5-14,30H,1-4H3,(H,26,27)(H,28,31);4-13,28H,24H2,1-3H3,(H,25,26)
InChIKeyBFHJRFBUXIDYGK-UHFFFAOYSA-N
MW941.11 g/mol
LogP8.85
Rot. Bonds11

About 4-amino-N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide;N-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfamoyl]phenyl]acetamide

4-amino-N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide;N-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfamoyl]phenyl]acetamide (PubChem CID 157331108) has the molecular formula C48H48N10O7S2 and a molecular weight of 941.11 g/mol. Its IUPAC name is 4-amino-N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide;N-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name4-amino-N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide;N-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfamoyl]phenyl]acetamide
PubChem CID157331108
Molecular FormulaC48H48N10O7S2
Molecular Weight941.11 g/mol
Exact Mass940.31
IUPAC Name4-amino-N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide;N-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)cc1.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(NS(=O)(=O)c4ccc(N)cc4)c3)nc12
InChIInChI=1S/C25H25N5O4S.C23H23N5O3S/c1-15(31)28-17-8-10-19(11-9-17)35(33,34)30-18-7-5-6-16(12-18)21-14-27-24-22(29-21)20(13-26-24)23(32)25(2,3)4;1-23(2,3)21(29)18-12-25-22-20(18)27-19(13-26-22)14-5-4-6-16(11-14)28-32(30,31)17-9-7-15(24)8-10-17/h5-14,30H,1-4H3,(H,26,27)(H,28,31);4-13,28H,24H2,1-3H3,(H,25,26)
InChIKeyBFHJRFBUXIDYGK-UHFFFAOYSA-N
XLogP8.85
TPSA264.74 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500941.11
LogP ≤ 58.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-amino-N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide;N-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfamoyl]phenyl]acetamide with MolForge

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Related Compounds

N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-2-phenyl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 57766769
2-(3H-imidazo[4,5-c]pyridin-3-yl)-7-methyl-4-((S)-1-phenylethylamino)-N-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44432190
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-[(4-methylphenyl)sulfonylamino]pyridine-4-carboxamide
CID 70789530
5-(1H-imidazo[4,5-b]pyridin-2-ylsulfamoyl)-4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfamoyl)-5-methyl-4-(phenylcarbamoyl)phenyl]disulfanyl]-2-methyl-N-phenyl-benzamide
CID 486166
propane-1-sulfonic acid {2,4-difluoro-3-[2-(2-methoxy-pyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]-phenyl}-amide
CID 44538978
[6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone
CID 18993089
N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 24997400
N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide
CID 24997704
N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 24997705
N-[3-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide
CID 24997999
N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-4-fluorobenzenesulfonamide
CID 44192693
N-methyl-N-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 49846558

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide;N-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfamoyl]phenyl]acetamide?
The IUPAC name of 4-amino-N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide;N-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfamoyl]phenyl]acetamide (CID 157331108) is 4-amino-N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide;N-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 4-amino-N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide;N-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for 4-amino-N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide;N-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)cc1.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(NS(=O)(=O)c4ccc(N)cc4)c3)nc12.
What is the InChIKey of 4-amino-N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide;N-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfamoyl]phenyl]acetamide?
The InChIKey is BFHJRFBUXIDYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S.C23H23N5O3S/c1-15(31)28-17-8-10-19(11-9-17)35(33,34)30-18-7-5-6-16(12-18)21-14-27-24-22(29-21)20(13-26-24)23(32)25(2,3)4;1-23(2,3)21(29)18-12-25-22-20(18)27-19(13-26-22)14-5-4-6-16(11-14)28-32(30,31)17-9-7-15(24)8-10-17/h5-14,30H,1-4H3,(H,26,27)(H,28,31);4-13,28H,24H2,1-3H3,(H,25,26).
What are the key properties of 4-amino-N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide;N-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfamoyl]phenyl]acetamide?
4-amino-N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide;N-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfamoyl]phenyl]acetamide has a molecular weight of 941.11 g/mol, XLogP of 8.85, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]benzenesulfonamide;N-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 157331108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).