methyl 1-(benzenesulfonyl)-5-bromo-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate

C25H21BrN4O6S2 — CID 58266618

IUPACmethyl 1-(benzenesulfonyl)-5-bromo-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)c2ncc(Br)cc12
InChIInChI=1S/C25H21BrN4O6S2/c1-17-8-10-20(11-9-17)37(32,33)29(13-12-27)16-22-23(25(31)36-2)21-14-18(26)15-28-24(21)30(22)38(34,35)19-6-4-3-5-7-19/h3-11,14-15H,13,16H2,1-2H3
InChIKeyRMRFULGSAQKYHO-UHFFFAOYSA-N
MW617.50 g/mol
LogP3.85
Rot. Bonds8

About methyl 1-(benzenesulfonyl)-5-bromo-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate

methyl 1-(benzenesulfonyl)-5-bromo-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 58266618) has the molecular formula C25H21BrN4O6S2 and a molecular weight of 617.50 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-5-bromo-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-5-bromo-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID58266618
Molecular FormulaC25H21BrN4O6S2
Molecular Weight617.50 g/mol
Exact Mass616.01
IUPAC Namemethyl 1-(benzenesulfonyl)-5-bromo-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)c2ncc(Br)cc12
InChIInChI=1S/C25H21BrN4O6S2/c1-17-8-10-20(11-9-17)37(32,33)29(13-12-27)16-22-23(25(31)36-2)21-14-18(26)15-28-24(21)30(22)38(34,35)19-6-4-3-5-7-19/h3-11,14-15H,13,16H2,1-2H3
InChIKeyRMRFULGSAQKYHO-UHFFFAOYSA-N
XLogP3.85
TPSA139.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.50
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(benzenesulfonyl)-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 87242241
methyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate
CID 23537687
N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide
CID 154653299
5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
N-benzyl-N-(cyanomethyl)benzenesulfonamide
CID 51258343
1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 73014138
methyl 2-[[benzenesulfonyl-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]amino]methyl]prop-2-enoate
CID 15309053
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde
CID 175864006
5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane
CID 144646803
methyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate
CID 86654496
5-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrimidin-5-yl)pyrrolo[2,3-b]pyridine
CID 177130136
5-bromo-2-(5-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 177130215

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-5-bromo-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-5-bromo-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate (CID 58266618) is methyl 1-(benzenesulfonyl)-5-bromo-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-5-bromo-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-5-bromo-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)c2ncc(Br)cc12.
What is the InChIKey of methyl 1-(benzenesulfonyl)-5-bromo-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is RMRFULGSAQKYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O6S2/c1-17-8-10-20(11-9-17)37(32,33)29(13-12-27)16-22-23(25(31)36-2)21-14-18(26)15-28-24(21)30(22)38(34,35)19-6-4-3-5-7-19/h3-11,14-15H,13,16H2,1-2H3.
What are the key properties of methyl 1-(benzenesulfonyl)-5-bromo-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 1-(benzenesulfonyl)-5-bromo-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 617.50 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-5-bromo-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 58266618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).