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

C21H17BrN2O4S2 — CID 11730859

IUPACN-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1c(Br)c2ccccc2n1S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17BrN2O4S2/c22-21-18-13-7-8-14-19(18)24(30(27,28)17-11-5-2-6-12-17)20(21)15-23-29(25,26)16-9-3-1-4-10-16/h1-14,23H,15H2
InChIKeyUDCVSWDPXBCEDY-UHFFFAOYSA-N
MW505.42 g/mol
LogP4.12
Rot. Bonds6

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

N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]benzenesulfonamide (PubChem CID 11730859) has the molecular formula C21H17BrN2O4S2 and a molecular weight of 505.42 g/mol. Its IUPAC name is N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]benzenesulfonamide
PubChem CID11730859
Molecular FormulaC21H17BrN2O4S2
Molecular Weight505.42 g/mol
Exact Mass503.98
IUPAC NameN-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1c(Br)c2ccccc2n1S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17BrN2O4S2/c22-21-18-13-7-8-14-19(18)24(30(27,28)17-11-5-2-6-12-17)20(21)15-23-29(25,26)16-9-3-1-4-10-16/h1-14,23H,15H2
InChIKeyUDCVSWDPXBCEDY-UHFFFAOYSA-N
XLogP4.12
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]benzenesulfonamide 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]benzenesulfonamide?
The IUPAC name of N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]benzenesulfonamide (CID 11730859) is N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]benzenesulfonamide is O=S(=O)(NCc1c(Br)c2ccccc2n1S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]benzenesulfonamide?
The InChIKey is UDCVSWDPXBCEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O4S2/c22-21-18-13-7-8-14-19(18)24(30(27,28)17-11-5-2-6-12-17)20(21)15-23-29(25,26)16-9-3-1-4-10-16/h1-14,23H,15H2.
What are the key properties of N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]benzenesulfonamide?
N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]benzenesulfonamide has a molecular weight of 505.42 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 11730859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).