2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide

C20H22BrN3O2S — CID 11396708

IUPAC2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
SMILESCN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3Br)cc12
InChIInChI=1S/C20H22BrN3O2S/c1-24-10-4-5-16(24)11-14-13-22-19-9-8-15(12-17(14)19)23-27(25,26)20-7-3-2-6-18(20)21/h2-3,6-9,12-13,16,22-23H,4-5,10-11H2,1H3/t16-/m0/s1
InChIKeyVCOQJPVSRODBSW-INIZCTEOSA-N
MW448.39 g/mol
LogP4.37
Rot. Bonds5

About 2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide

2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide (PubChem CID 11396708) has the molecular formula C20H22BrN3O2S and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
PubChem CID11396708
Molecular FormulaC20H22BrN3O2S
Molecular Weight448.39 g/mol
Exact Mass447.06
IUPAC Name2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
SMILESCN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3Br)cc12
InChIInChI=1S/C20H22BrN3O2S/c1-24-10-4-5-16(24)11-14-13-22-19-9-8-15(12-17(14)19)23-27(25,26)20-7-3-2-6-18(20)21/h2-3,6-9,12-13,16,22-23H,4-5,10-11H2,1H3/t16-/m0/s1
InChIKeyVCOQJPVSRODBSW-INIZCTEOSA-N
XLogP4.37
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide (CID 11396708) is 2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide is CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3Br)cc12.
What is the InChIKey of 2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide?
The InChIKey is VCOQJPVSRODBSW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22BrN3O2S/c1-24-10-4-5-16(24)11-14-13-22-19-9-8-15(12-17(14)19)23-27(25,26)20-7-3-2-6-18(20)21/h2-3,6-9,12-13,16,22-23H,4-5,10-11H2,1H3/t16-/m0/s1.
What are the key properties of 2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide?
2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide has a molecular weight of 448.39 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide is sourced from PubChem (CID 11396708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).