ethyl 8-cyano-3-[2-(dodecylsulfonylamino)phenyl]-6-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-oxo-7-phenylpyrrolo[1,2-a]pyrazine-1-carboxylate

C47H59N7O7S2 — CID 20738896

IUPACethyl 8-cyano-3-[2-(dodecylsulfonylamino)phenyl]-6-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-oxo-7-phenylpyrrolo[1,2-a]pyrazine-1-carboxylate
SMILESCCCCCCCCCCCCS(=O)(=O)Nc1ccccc1-c1nc(C(=O)OCC)c2n(c1=O)/C(=N\c1ccc(N(CC)CCNS(C)(=O)=O)cc1C)C(c1ccccc1)=C2C#N
InChIInChI=1S/C47H59N7O7S2/c1-6-9-10-11-12-13-14-15-16-22-31-63(59,60)52-40-26-21-20-25-37(40)42-46(55)54-44(43(51-42)47(56)61-8-3)38(33-48)41(35-23-18-17-19-24-35)45(54)50-39-28-27-36(32-34(39)4)53(7-2)30-29-49-62(5,57)58/h17-21,23-28,32,49,52H,6-16,22,29-31H2,1-5H3/b50-45-
InChIKeyVBSRIKFHGNSSHJ-JDKRGUCDSA-N
MW898.16 g/mol
LogP8.46
Rot. Bonds24

About ethyl 8-cyano-3-[2-(dodecylsulfonylamino)phenyl]-6-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-oxo-7-phenylpyrrolo[1,2-a]pyrazine-1-carboxylate

ethyl 8-cyano-3-[2-(dodecylsulfonylamino)phenyl]-6-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-oxo-7-phenylpyrrolo[1,2-a]pyrazine-1-carboxylate (PubChem CID 20738896) has the molecular formula C47H59N7O7S2 and a molecular weight of 898.16 g/mol. Its IUPAC name is ethyl 8-cyano-3-[2-(dodecylsulfonylamino)phenyl]-6-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-oxo-7-phenylpyrrolo[1,2-a]pyrazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 8-cyano-3-[2-(dodecylsulfonylamino)phenyl]-6-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-oxo-7-phenylpyrrolo[1,2-a]pyrazine-1-carboxylate
PubChem CID20738896
Molecular FormulaC47H59N7O7S2
Molecular Weight898.16 g/mol
Exact Mass897.39
IUPAC Nameethyl 8-cyano-3-[2-(dodecylsulfonylamino)phenyl]-6-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-oxo-7-phenylpyrrolo[1,2-a]pyrazine-1-carboxylate
SMILESCCCCCCCCCCCCS(=O)(=O)Nc1ccccc1-c1nc(C(=O)OCC)c2n(c1=O)/C(=N\c1ccc(N(CC)CCNS(C)(=O)=O)cc1C)C(c1ccccc1)=C2C#N
InChIInChI=1S/C47H59N7O7S2/c1-6-9-10-11-12-13-14-15-16-22-31-63(59,60)52-40-26-21-20-25-37(40)42-46(55)54-44(43(51-42)47(56)61-8-3)38(33-48)41(35-23-18-17-19-24-35)45(54)50-39-28-27-36(32-34(39)4)53(7-2)30-29-49-62(5,57)58/h17-21,23-28,32,49,52H,6-16,22,29-31H2,1-5H3/b50-45-
InChIKeyVBSRIKFHGNSSHJ-JDKRGUCDSA-N
XLogP8.46
TPSA192.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.16
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 8-cyano-3-[2-(dodecylsulfonylamino)phenyl]-6-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-oxo-7-phenylpyrrolo[1,2-a]pyrazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-cyano-3-[2-(dodecylsulfonylamino)phenyl]-6-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-oxo-7-phenylpyrrolo[1,2-a]pyrazine-1-carboxylate?
The IUPAC name of ethyl 8-cyano-3-[2-(dodecylsulfonylamino)phenyl]-6-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-oxo-7-phenylpyrrolo[1,2-a]pyrazine-1-carboxylate (CID 20738896) is ethyl 8-cyano-3-[2-(dodecylsulfonylamino)phenyl]-6-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-oxo-7-phenylpyrrolo[1,2-a]pyrazine-1-carboxylate.
What is the SMILES notation for ethyl 8-cyano-3-[2-(dodecylsulfonylamino)phenyl]-6-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-oxo-7-phenylpyrrolo[1,2-a]pyrazine-1-carboxylate?
The canonical SMILES for ethyl 8-cyano-3-[2-(dodecylsulfonylamino)phenyl]-6-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-oxo-7-phenylpyrrolo[1,2-a]pyrazine-1-carboxylate is CCCCCCCCCCCCS(=O)(=O)Nc1ccccc1-c1nc(C(=O)OCC)c2n(c1=O)/C(=N\c1ccc(N(CC)CCNS(C)(=O)=O)cc1C)C(c1ccccc1)=C2C#N.
What is the InChIKey of ethyl 8-cyano-3-[2-(dodecylsulfonylamino)phenyl]-6-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-oxo-7-phenylpyrrolo[1,2-a]pyrazine-1-carboxylate?
The InChIKey is VBSRIKFHGNSSHJ-JDKRGUCDSA-N. The full InChI is InChI=1S/C47H59N7O7S2/c1-6-9-10-11-12-13-14-15-16-22-31-63(59,60)52-40-26-21-20-25-37(40)42-46(55)54-44(43(51-42)47(56)61-8-3)38(33-48)41(35-23-18-17-19-24-35)45(54)50-39-28-27-36(32-34(39)4)53(7-2)30-29-49-62(5,57)58/h17-21,23-28,32,49,52H,6-16,22,29-31H2,1-5H3/b50-45-.
What are the key properties of ethyl 8-cyano-3-[2-(dodecylsulfonylamino)phenyl]-6-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-oxo-7-phenylpyrrolo[1,2-a]pyrazine-1-carboxylate?
ethyl 8-cyano-3-[2-(dodecylsulfonylamino)phenyl]-6-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-oxo-7-phenylpyrrolo[1,2-a]pyrazine-1-carboxylate has a molecular weight of 898.16 g/mol, XLogP of 8.46, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-cyano-3-[2-(dodecylsulfonylamino)phenyl]-6-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-oxo-7-phenylpyrrolo[1,2-a]pyrazine-1-carboxylate is sourced from PubChem (CID 20738896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).