1-(benzenesulfonyl)-3-bromo-6-isocyanopyrrolo[2,3-b]pyridine

C14H8BrN3O2S — CID 167376001

IUPAC1-(benzenesulfonyl)-3-bromo-6-isocyanopyrrolo[2,3-b]pyridine
SMILES[C-]#[N+]c1ccc2c(Br)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C14H8BrN3O2S/c1-16-13-8-7-11-12(15)9-18(14(11)17-13)21(19,20)10-5-3-2-4-6-10/h2-9H
InChIKeyNMBGSLNSBJSODY-UHFFFAOYSA-N
MW362.21 g/mol
LogP3.59
Rot. Bonds2

About 1-(benzenesulfonyl)-3-bromo-6-isocyanopyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-3-bromo-6-isocyanopyrrolo[2,3-b]pyridine (PubChem CID 167376001) has the molecular formula C14H8BrN3O2S and a molecular weight of 362.21 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromo-6-isocyanopyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-bromo-6-isocyanopyrrolo[2,3-b]pyridine
PubChem CID167376001
Molecular FormulaC14H8BrN3O2S
Molecular Weight362.21 g/mol
Exact Mass360.95
IUPAC Name1-(benzenesulfonyl)-3-bromo-6-isocyanopyrrolo[2,3-b]pyridine
SMILES[C-]#[N+]c1ccc2c(Br)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C14H8BrN3O2S/c1-16-13-8-7-11-12(15)9-18(14(11)17-13)21(19,20)10-5-3-2-4-6-10/h2-9H
InChIKeyNMBGSLNSBJSODY-UHFFFAOYSA-N
XLogP3.59
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(benzenesulfonyl)-5-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine
CID 135283806
1-(benzenesulfonyl)-3-bromo-6,7-dichloroindole
CID 170427261
1-(benzenesulfonyl)-3-bromo-2-methylpyrrole
CID 123539756
1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine
CID 45074561
1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine-4,5-diamine
CID 144507194
6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridine
CID 163580369
1-(benzenesulfonyl)-7-bromoindole
CID 46738223
4-[1-(benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(benzenesulfonyl)-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 163712449
1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine
CID 67988152
7-(benzenesulfonyl)-5-iodo-2,4-dimethylpyrrolo[2,3-d]pyrimidine
CID 10597822
1-(benzenesulfonyl)-2-bromo-6-chloropyrrolo[2,3-b]pyridine
CID 121228695
1-(benzenesulfonyl)-7-bromopyrrolo[2,3-c]pyridine
CID 164886533

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromo-6-isocyanopyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-3-bromo-6-isocyanopyrrolo[2,3-b]pyridine (CID 167376001) is 1-(benzenesulfonyl)-3-bromo-6-isocyanopyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-bromo-6-isocyanopyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-3-bromo-6-isocyanopyrrolo[2,3-b]pyridine is [C-]#[N+]c1ccc2c(Br)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 1-(benzenesulfonyl)-3-bromo-6-isocyanopyrrolo[2,3-b]pyridine?
The InChIKey is NMBGSLNSBJSODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3O2S/c1-16-13-8-7-11-12(15)9-18(14(11)17-13)21(19,20)10-5-3-2-4-6-10/h2-9H.
What are the key properties of 1-(benzenesulfonyl)-3-bromo-6-isocyanopyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-3-bromo-6-isocyanopyrrolo[2,3-b]pyridine has a molecular weight of 362.21 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-bromo-6-isocyanopyrrolo[2,3-b]pyridine is sourced from PubChem (CID 167376001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).