N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromoaniline

C21H16Br2N2O2S — CID 5237236

IUPACN-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromoaniline
SMILESO=S(=O)(c1ccccc1)n1c(CNc2ccccc2Br)c(Br)c2ccccc21
InChIInChI=1S/C21H16Br2N2O2S/c22-17-11-5-6-12-18(17)24-14-20-21(23)16-10-4-7-13-19(16)25(20)28(26,27)15-8-2-1-3-9-15/h1-13,24H,14H2
InChIKeyZQTKWBGFCWSJHQ-UHFFFAOYSA-N
MW520.25 g/mol
LogP6.02
Rot. Bonds5

About N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromoaniline

N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromoaniline (PubChem CID 5237236) has the molecular formula C21H16Br2N2O2S and a molecular weight of 520.25 g/mol. Its IUPAC name is N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromoaniline.

Molecular Properties

Compound NameN-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromoaniline
PubChem CID5237236
Molecular FormulaC21H16Br2N2O2S
Molecular Weight520.25 g/mol
Exact Mass517.93
IUPAC NameN-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromoaniline
SMILESO=S(=O)(c1ccccc1)n1c(CNc2ccccc2Br)c(Br)c2ccccc21
InChIInChI=1S/C21H16Br2N2O2S/c22-17-11-5-6-12-18(17)24-14-20-21(23)16-10-4-7-13-19(16)25(20)28(26,27)15-8-2-1-3-9-15/h1-13,24H,14H2
InChIKeyZQTKWBGFCWSJHQ-UHFFFAOYSA-N
XLogP6.02
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.25
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromoaniline 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 N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromoaniline?
The IUPAC name of N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromoaniline (CID 5237236) is N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromoaniline.
What is the SMILES notation for N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromoaniline?
The canonical SMILES for N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromoaniline is O=S(=O)(c1ccccc1)n1c(CNc2ccccc2Br)c(Br)c2ccccc21.
What is the InChIKey of N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromoaniline?
The InChIKey is ZQTKWBGFCWSJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2N2O2S/c22-17-11-5-6-12-18(17)24-14-20-21(23)16-10-4-7-13-19(16)25(20)28(26,27)15-8-2-1-3-9-15/h1-13,24H,14H2.
What are the key properties of N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromoaniline?
N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromoaniline has a molecular weight of 520.25 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-2-bromoaniline is sourced from PubChem (CID 5237236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).