3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole

C21H17NO3S2 — CID 86057448

IUPAC3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole
SMILESO=S(Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C21H17NO3S2/c23-26(18-9-3-1-4-10-18)16-17-15-22(21-14-8-7-13-20(17)21)27(24,25)19-11-5-2-6-12-19/h1-15H,16H2
InChIKeyJKTHJMJENJLZQO-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.19
Rot. Bonds5

About 3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole

3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole (PubChem CID 86057448) has the molecular formula C21H17NO3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole.

Molecular Properties

Compound Name3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole
PubChem CID86057448
Molecular FormulaC21H17NO3S2
Molecular Weight395.51 g/mol
Exact Mass395.06
IUPAC Name3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole
SMILESO=S(Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C21H17NO3S2/c23-26(18-9-3-1-4-10-18)16-17-15-22(21-14-8-7-13-20(17)21)27(24,25)19-11-5-2-6-12-19/h1-15H,16H2
InChIKeyJKTHJMJENJLZQO-UHFFFAOYSA-N
XLogP4.19
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-3-benzylindole
CID 86142945
N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-methyl-1-phenylmethanamine
CID 71694981
1-(benzenesulfonyl)indol-3-amine
CID 142808384
1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10317027
2-amino-3-[1-(benzenesulfonyl)indol-3-yl]propan-1-ol;hydrochloride
CID 170893359
[1-(benzenesulfonyl)indol-3-yl]-trimethylsilane
CID 12908469
4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal
CID 90046192
1-(benzenesulfonyl)-3-pyridin-4-ylindole
CID 162652278
1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole
CID 59172300
[1-(benzenesulfonyl)-5-bromoindol-3-yl]methanol
CID 66852224
1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015
methyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate
CID 102397744

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole?
The IUPAC name of 3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole (CID 86057448) is 3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole.
What is the SMILES notation for 3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole?
The canonical SMILES for 3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole is O=S(Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole?
The InChIKey is JKTHJMJENJLZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S2/c23-26(18-9-3-1-4-10-18)16-17-15-22(21-14-8-7-13-20(17)21)27(24,25)19-11-5-2-6-12-19/h1-15H,16H2.
What are the key properties of 3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole?
3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole has a molecular weight of 395.51 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole is sourced from PubChem (CID 86057448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).