1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile

C15H11N3O2S — CID 175733704

IUPAC1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2c(ccn2S(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C15H11N3O2S/c16-9-13-8-14-6-7-18(15(14)17-10-13)21(19,20)11-12-4-2-1-3-5-12/h1-8,10H,11H2
InChIKeyZVKLWOPPCZTEOC-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.29
Rot. Bonds3

About 1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile

1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 175733704) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID175733704
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2c(ccn2S(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C15H11N3O2S/c16-9-13-8-14-6-7-18(15(14)17-10-13)21(19,20)11-12-4-2-1-3-5-12/h1-8,10H,11H2
InChIKeyZVKLWOPPCZTEOC-UHFFFAOYSA-N
XLogP2.29
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)methanamine;hydrochloride
CID 172682582
7-benzylsulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine
CID 162353224
2-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-4-carbonitrile
CID 154853603
N-[1-(3-chloro-5-cyano-2-pyridinyl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide
CID 154582684
2-[1-[(5-amino-1-benzylsulfonylpyrrolo[2,3-b]pyridin-4-yl)amino]azepan-4-yl]acetonitrile
CID 164575224
7-benzylsulfonyl-1-cyclohexyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridine
CID 141383345
5-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2,5-diamine
CID 163387858
6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 110645087
1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 58243790
1-benzylsulfonyl-5-methoxypyrrolo[3,2-b]pyridine
CID 74891255
tert-butyl N-(2-amino-2-oxoethyl)-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate
CID 151615155
2-[3-[(3S)-3-aminopyrrolidin-1-yl]-10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetic acid
CID 151029831

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile (CID 175733704) is 1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile is N#Cc1cnc2c(ccn2S(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of 1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is ZVKLWOPPCZTEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c16-9-13-8-14-6-7-18(15(14)17-10-13)21(19,20)11-12-4-2-1-3-5-12/h1-8,10H,11H2.
What are the key properties of 1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 297.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 175733704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).