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

C25H22N4O6S2 — CID 87242241

IUPACmethyl 4-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CN(CC#N)S(=O)(=O)c2ccc(C)cc2)[nH]c2nccc(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C25H22N4O6S2/c1-17-8-10-19(11-9-17)37(33,34)29(15-13-26)16-20-22(25(30)35-2)23-21(12-14-27-24(23)28-20)36(31,32)18-6-4-3-5-7-18/h3-12,14H,15-16H2,1-2H3,(H,27,28)
InChIKeyXKBVPTCDKLJGDD-UHFFFAOYSA-N
MW538.61 g/mol
LogP3.21
Rot. Bonds8

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

methyl 4-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 87242241) has the molecular formula C25H22N4O6S2 and a molecular weight of 538.61 g/mol. Its IUPAC name is methyl 4-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID87242241
Molecular FormulaC25H22N4O6S2
Molecular Weight538.61 g/mol
Exact Mass538.10
IUPAC Namemethyl 4-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CN(CC#N)S(=O)(=O)c2ccc(C)cc2)[nH]c2nccc(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C25H22N4O6S2/c1-17-8-10-19(11-9-17)37(33,34)29(15-13-26)16-20-22(25(30)35-2)23-21(12-14-27-24(23)28-20)36(31,32)18-6-4-3-5-7-18/h3-12,14H,15-16H2,1-2H3,(H,27,28)
InChIKeyXKBVPTCDKLJGDD-UHFFFAOYSA-N
XLogP3.21
TPSA150.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(benzenesulfonyl)-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 67027517
methyl 1-(benzenesulfonyl)-5-bromo-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
CID 58266618
N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide
CID 154653299
N-benzyl-N-(cyanomethyl)benzenesulfonamide
CID 51258343
methyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673816
N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide
CID 23238012
methyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673062
N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide
CID 51141061
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenoxyacetamide
CID 19212618
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate
CID 44541126
N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 101479028

Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 4-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 87242241) is methyl 4-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is COC(=O)c1c(CN(CC#N)S(=O)(=O)c2ccc(C)cc2)[nH]c2nccc(S(=O)(=O)c3ccccc3)c12.
What is the InChIKey of methyl 4-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is XKBVPTCDKLJGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6S2/c1-17-8-10-19(11-9-17)37(33,34)29(15-13-26)16-20-22(25(30)35-2)23-21(12-14-27-24(23)28-20)36(31,32)18-6-4-3-5-7-18/h3-12,14H,15-16H2,1-2H3,(H,27,28).
What are the key properties of methyl 4-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 4-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 538.61 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 87242241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).