6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole

C21H21BrF2N2O3S — CID 122520136

IUPAC6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(Br)cc32)cc1N1CCCCC1
InChIInChI=1S/C21H21BrF2N2O3S/c1-29-20-8-6-15(12-19(20)25-9-3-2-4-10-25)30(27,28)26-13-17(21(23)24)16-7-5-14(22)11-18(16)26/h5-8,11-13,21H,2-4,9-10H2,1H3
InChIKeyHEAYISBWFSAZET-UHFFFAOYSA-N
MW499.38 g/mol
LogP5.58
Rot. Bonds5

About 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole

6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole (PubChem CID 122520136) has the molecular formula C21H21BrF2N2O3S and a molecular weight of 499.38 g/mol. Its IUPAC name is 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole.

Molecular Properties

Compound Name6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
PubChem CID122520136
Molecular FormulaC21H21BrF2N2O3S
Molecular Weight499.38 g/mol
Exact Mass498.04
IUPAC Name6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(Br)cc32)cc1N1CCCCC1
InChIInChI=1S/C21H21BrF2N2O3S/c1-29-20-8-6-15(12-19(20)25-9-3-2-4-10-25)30(27,28)26-13-17(21(23)24)16-7-5-14(22)11-18(16)26/h5-8,11-13,21H,2-4,9-10H2,1H3
InChIKeyHEAYISBWFSAZET-UHFFFAOYSA-N
XLogP5.58
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.38
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonyl-6-methylindole
CID 122520140
3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole
CID 122520138
6-bromo-1-(4-methoxy-3-morpholin-4-ylphenyl)sulfonylindole-3-carbaldehyde
CID 118173777
6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-4-ylphenyl)sulfonylindole
CID 118181457
6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole
CID 118181450
1-[3-(4-cyclopropylpiperazin-1-yl)-4-methoxyphenyl]sulfonyl-3-(difluoromethyl)-6-methylindole;5,6-dichloro-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole;3-(difluoromethyl)-5,6-difluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole;3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonyl-6-methylindole
CID 158890769
6-bromo-3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-piperidin-1-ylindole
CID 162086301
2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 122506154
3-(difluoromethyl)-6-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindazole
CID 122520147
6-bromo-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole
CID 118181432
5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
CID 122520126
7-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
CID 122520130

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole?
The IUPAC name of 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole (CID 122520136) is 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole.
What is the SMILES notation for 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole?
The canonical SMILES for 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole is COc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(Br)cc32)cc1N1CCCCC1.
What is the InChIKey of 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole?
The InChIKey is HEAYISBWFSAZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF2N2O3S/c1-29-20-8-6-15(12-19(20)25-9-3-2-4-10-25)30(27,28)26-13-17(21(23)24)16-7-5-14(22)11-18(16)26/h5-8,11-13,21H,2-4,9-10H2,1H3.
What are the key properties of 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole?
6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole has a molecular weight of 499.38 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole is sourced from PubChem (CID 122520136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).