1-(benzenesulfonyl)-4-benzylsulfanylindole

C21H17NO2S2 — CID 10249146

IUPAC1-(benzenesulfonyl)-4-benzylsulfanylindole
SMILESO=S(=O)(c1ccccc1)n1ccc2c(SCc3ccccc3)cccc21
InChIInChI=1S/C21H17NO2S2/c23-26(24,18-10-5-2-6-11-18)22-15-14-19-20(22)12-7-13-21(19)25-16-17-8-3-1-4-9-17/h1-15H,16H2
InChIKeyRLTFLCYVGXWKSK-UHFFFAOYSA-N
MW379.51 g/mol
LogP5.17
Rot. Bonds5

About 1-(benzenesulfonyl)-4-benzylsulfanylindole

1-(benzenesulfonyl)-4-benzylsulfanylindole (PubChem CID 10249146) has the molecular formula C21H17NO2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-benzylsulfanylindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-benzylsulfanylindole
PubChem CID10249146
Molecular FormulaC21H17NO2S2
Molecular Weight379.51 g/mol
Exact Mass379.07
IUPAC Name1-(benzenesulfonyl)-4-benzylsulfanylindole
SMILESO=S(=O)(c1ccccc1)n1ccc2c(SCc3ccccc3)cccc21
InChIInChI=1S/C21H17NO2S2/c23-26(24,18-10-5-2-6-11-18)22-15-14-19-20(22)12-7-13-21(19)25-16-17-8-3-1-4-9-17/h1-15H,16H2
InChIKeyRLTFLCYVGXWKSK-UHFFFAOYSA-N
XLogP5.17
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-benzylsulfanylindole?
The IUPAC name of 1-(benzenesulfonyl)-4-benzylsulfanylindole (CID 10249146) is 1-(benzenesulfonyl)-4-benzylsulfanylindole.
What is the SMILES notation for 1-(benzenesulfonyl)-4-benzylsulfanylindole?
The canonical SMILES for 1-(benzenesulfonyl)-4-benzylsulfanylindole is O=S(=O)(c1ccccc1)n1ccc2c(SCc3ccccc3)cccc21.
What is the InChIKey of 1-(benzenesulfonyl)-4-benzylsulfanylindole?
The InChIKey is RLTFLCYVGXWKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S2/c23-26(24,18-10-5-2-6-11-18)22-15-14-19-20(22)12-7-13-21(19)25-16-17-8-3-1-4-9-17/h1-15H,16H2.
What are the key properties of 1-(benzenesulfonyl)-4-benzylsulfanylindole?
1-(benzenesulfonyl)-4-benzylsulfanylindole has a molecular weight of 379.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-benzylsulfanylindole is sourced from PubChem (CID 10249146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).