N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-4-fluoroaniline

C21H16BrFN2O2S — CID 139049756

IUPACN-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-4-fluoroaniline
SMILESO=S(=O)(c1ccccc1)n1c(CNc2ccc(F)cc2)c(Br)c2ccccc21
InChIInChI=1S/C21H16BrFN2O2S/c22-21-18-8-4-5-9-19(18)25(28(26,27)17-6-2-1-3-7-17)20(21)14-24-16-12-10-15(23)11-13-16/h1-13,24H,14H2
InChIKeyHOWLNFUBVIEABQ-UHFFFAOYSA-N
MW459.34 g/mol
LogP5.39
Rot. Bonds5

About N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-4-fluoroaniline

N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-4-fluoroaniline (PubChem CID 139049756) has the molecular formula C21H16BrFN2O2S and a molecular weight of 459.34 g/mol. Its IUPAC name is N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-4-fluoroaniline
PubChem CID139049756
Molecular FormulaC21H16BrFN2O2S
Molecular Weight459.34 g/mol
Exact Mass458.01
IUPAC NameN-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-4-fluoroaniline
SMILESO=S(=O)(c1ccccc1)n1c(CNc2ccc(F)cc2)c(Br)c2ccccc21
InChIInChI=1S/C21H16BrFN2O2S/c22-21-18-8-4-5-9-19(18)25(28(26,27)17-6-2-1-3-7-17)20(21)14-24-16-12-10-15(23)11-13-16/h1-13,24H,14H2
InChIKeyHOWLNFUBVIEABQ-UHFFFAOYSA-N
XLogP5.39
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.34
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-4-fluoroaniline?
The IUPAC name of N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-4-fluoroaniline (CID 139049756) is N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-4-fluoroaniline.
What is the SMILES notation for N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-4-fluoroaniline?
The canonical SMILES for N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-4-fluoroaniline is O=S(=O)(c1ccccc1)n1c(CNc2ccc(F)cc2)c(Br)c2ccccc21.
What is the InChIKey of N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-4-fluoroaniline?
The InChIKey is HOWLNFUBVIEABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O2S/c22-21-18-8-4-5-9-19(18)25(28(26,27)17-6-2-1-3-7-17)20(21)14-24-16-12-10-15(23)11-13-16/h1-13,24H,14H2.
What are the key properties of N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-4-fluoroaniline?
N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-4-fluoroaniline has a molecular weight of 459.34 g/mol, XLogP of 5.39, 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]-4-fluoroaniline is sourced from PubChem (CID 139049756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).