1-(benzenesulfonyl)-6-chloro-3-(3-methylsulfonylpropyl)indole

C18H18ClNO4S2 — CID 141426905

IUPAC1-(benzenesulfonyl)-6-chloro-3-(3-methylsulfonylpropyl)indole
SMILESCS(=O)(=O)CCCc1cn(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C18H18ClNO4S2/c1-25(21,22)11-5-6-14-13-20(18-12-15(19)9-10-17(14)18)26(23,24)16-7-3-2-4-8-16/h2-4,7-10,12-13H,5-6,11H2,1H3
InChIKeyFDYNGGXKGLUMLO-UHFFFAOYSA-N
MW411.93 g/mol
LogP3.51
Rot. Bonds6

About 1-(benzenesulfonyl)-6-chloro-3-(3-methylsulfonylpropyl)indole

1-(benzenesulfonyl)-6-chloro-3-(3-methylsulfonylpropyl)indole (PubChem CID 141426905) has the molecular formula C18H18ClNO4S2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-chloro-3-(3-methylsulfonylpropyl)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-chloro-3-(3-methylsulfonylpropyl)indole
PubChem CID141426905
Molecular FormulaC18H18ClNO4S2
Molecular Weight411.93 g/mol
Exact Mass411.04
IUPAC Name1-(benzenesulfonyl)-6-chloro-3-(3-methylsulfonylpropyl)indole
SMILESCS(=O)(=O)CCCc1cn(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C18H18ClNO4S2/c1-25(21,22)11-5-6-14-13-20(18-12-15(19)9-10-17(14)18)26(23,24)16-7-3-2-4-8-16/h2-4,7-10,12-13H,5-6,11H2,1H3
InChIKeyFDYNGGXKGLUMLO-UHFFFAOYSA-N
XLogP3.51
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-chloro-3-(3-methylsulfonylpropyl)indole?
The IUPAC name of 1-(benzenesulfonyl)-6-chloro-3-(3-methylsulfonylpropyl)indole (CID 141426905) is 1-(benzenesulfonyl)-6-chloro-3-(3-methylsulfonylpropyl)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-6-chloro-3-(3-methylsulfonylpropyl)indole?
The canonical SMILES for 1-(benzenesulfonyl)-6-chloro-3-(3-methylsulfonylpropyl)indole is CS(=O)(=O)CCCc1cn(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc12.
What is the InChIKey of 1-(benzenesulfonyl)-6-chloro-3-(3-methylsulfonylpropyl)indole?
The InChIKey is FDYNGGXKGLUMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S2/c1-25(21,22)11-5-6-14-13-20(18-12-15(19)9-10-17(14)18)26(23,24)16-7-3-2-4-8-16/h2-4,7-10,12-13H,5-6,11H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-6-chloro-3-(3-methylsulfonylpropyl)indole?
1-(benzenesulfonyl)-6-chloro-3-(3-methylsulfonylpropyl)indole has a molecular weight of 411.93 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-chloro-3-(3-methylsulfonylpropyl)indole is sourced from PubChem (CID 141426905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).