methyl 1-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate

C25H22N4O6S2 — CID 58266773

IUPACmethyl 1-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CN(CC#N)S(=O)(=O)c2ccc(C)cc2)n(S(=O)(=O)c2ccccc2)c2ncccc12
InChIInChI=1S/C25H22N4O6S2/c1-18-10-12-20(13-11-18)36(31,32)28(16-14-26)17-22-23(25(30)35-2)21-9-6-15-27-24(21)29(22)37(33,34)19-7-4-3-5-8-19/h3-13,15H,16-17H2,1-2H3
InChIKeyLSAIVLVTFMDESS-UHFFFAOYSA-N
MW538.61 g/mol
LogP3.08
Rot. Bonds8

About methyl 1-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate

methyl 1-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 58266773) has the molecular formula C25H22N4O6S2 and a molecular weight of 538.61 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID58266773
Molecular FormulaC25H22N4O6S2
Molecular Weight538.61 g/mol
Exact Mass538.10
IUPAC Namemethyl 1-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CN(CC#N)S(=O)(=O)c2ccc(C)cc2)n(S(=O)(=O)c2ccccc2)c2ncccc12
InChIInChI=1S/C25H22N4O6S2/c1-18-10-12-20(13-11-18)36(31,32)28(16-14-26)17-22-23(25(30)35-2)21-9-6-15-27-24(21)29(22)37(33,34)19-7-4-3-5-8-19/h3-13,15H,16-17H2,1-2H3
InChIKeyLSAIVLVTFMDESS-UHFFFAOYSA-N
XLogP3.08
TPSA139.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate (CID 58266773) is methyl 1-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate is COC(=O)c1c(CN(CC#N)S(=O)(=O)c2ccc(C)cc2)n(S(=O)(=O)c2ccccc2)c2ncccc12.
What is the InChIKey of methyl 1-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is LSAIVLVTFMDESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6S2/c1-18-10-12-20(13-11-18)36(31,32)28(16-14-26)17-22-23(25(30)35-2)21-9-6-15-27-24(21)29(22)37(33,34)19-7-4-3-5-8-19/h3-13,15H,16-17H2,1-2H3.
What are the key properties of methyl 1-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 1-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 538.61 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 58266773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).