1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile

C15H8BrIN2O2S — CID 171616352

IUPAC1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile
SMILESN#Cc1ccc2c(cc(I)n2S(=O)(=O)c2ccccc2)c1Br
InChIInChI=1S/C15H8BrIN2O2S/c16-15-10(9-18)6-7-13-12(15)8-14(17)19(13)22(20,21)11-4-2-1-3-5-11/h1-8H
InChIKeyPXJMIBDXPKNSPJ-UHFFFAOYSA-N
MW487.12 g/mol
LogP4.12
Rot. Bonds2

About 1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile

1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile (PubChem CID 171616352) has the molecular formula C15H8BrIN2O2S and a molecular weight of 487.12 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile
PubChem CID171616352
Molecular FormulaC15H8BrIN2O2S
Molecular Weight487.12 g/mol
Exact Mass485.85
IUPAC Name1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile
SMILESN#Cc1ccc2c(cc(I)n2S(=O)(=O)c2ccccc2)c1Br
InChIInChI=1S/C15H8BrIN2O2S/c16-15-10(9-18)6-7-13-12(15)8-14(17)19(13)22(20,21)11-4-2-1-3-5-11/h1-8H
InChIKeyPXJMIBDXPKNSPJ-UHFFFAOYSA-N
XLogP4.12
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.12
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile?
The IUPAC name of 1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile (CID 171616352) is 1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile.
What is the SMILES notation for 1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile?
The canonical SMILES for 1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile is N#Cc1ccc2c(cc(I)n2S(=O)(=O)c2ccccc2)c1Br.
What is the InChIKey of 1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile?
The InChIKey is PXJMIBDXPKNSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrIN2O2S/c16-15-10(9-18)6-7-13-12(15)8-14(17)19(13)22(20,21)11-4-2-1-3-5-11/h1-8H.
What are the key properties of 1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile?
1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile has a molecular weight of 487.12 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile is sourced from PubChem (CID 171616352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).