benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate

C21H16N2O4S — CID 15866758

IUPACbenzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cn(S(=O)(=O)c2ccccc2)c2ncccc12
InChIInChI=1S/C21H16N2O4S/c24-21(27-15-16-8-3-1-4-9-16)19-14-23(20-18(19)12-7-13-22-20)28(25,26)17-10-5-2-6-11-17/h1-14H,15H2
InChIKeyRZDBNMMZFQCMPU-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.63
Rot. Bonds5

About benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate

benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 15866758) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID15866758
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Namebenzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cn(S(=O)(=O)c2ccccc2)c2ncccc12
InChIInChI=1S/C21H16N2O4S/c24-21(27-15-16-8-3-1-4-9-16)19-14-23(20-18(19)12-7-13-22-20)28(25,26)17-10-5-2-6-11-17/h1-14H,15H2
InChIKeyRZDBNMMZFQCMPU-UHFFFAOYSA-N
XLogP3.63
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866752
benzyl 1-(benzenesulfonyl)indazole-3-carboxylate
CID 156531847
ethyl 6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]cyclohexene-1-carboxylate
CID 132569528
benzyl 2-ethoxypyridine-3-carboxylate
CID 2369615
2-methylpropyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate
CID 175615250
benzyl 8-phenylmethoxyquinoline-7-carboxylate
CID 77134381
benzyl 3-(hydroxymethyl)pyridine-2-carboxylate
CID 145128484
1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium
CID 135027937
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate
CID 10865898
ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 135319162
1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 24801532
[1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carbonyl] 1-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 86760497

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate (CID 15866758) is benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate is O=C(OCc1ccccc1)c1cn(S(=O)(=O)c2ccccc2)c2ncccc12.
What is the InChIKey of benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is RZDBNMMZFQCMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c24-21(27-15-16-8-3-1-4-9-16)19-14-23(20-18(19)12-7-13-22-20)28(25,26)17-10-5-2-6-11-17/h1-14H,15H2.
What are the key properties of benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 15866758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).