6-bromo-3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-piperidin-1-ylindole

C21H21BrF2N2O2S — CID 162086301

IUPAC6-bromo-3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-piperidin-1-ylindole
SMILESCc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCCCC4)cc(Br)cc32)c1
InChIInChI=1S/C21H21BrF2N2O2S/c1-14-6-5-7-16(10-14)29(27,28)26-13-17(21(23)24)20-18(11-15(22)12-19(20)26)25-8-3-2-4-9-25/h5-7,10-13,21H,2-4,8-9H2,1H3
InChIKeyOZVATGNEZTWFGN-UHFFFAOYSA-N
MW483.38 g/mol
LogP5.88
Rot. Bonds4

About 6-bromo-3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-piperidin-1-ylindole

6-bromo-3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-piperidin-1-ylindole (PubChem CID 162086301) has the molecular formula C21H21BrF2N2O2S and a molecular weight of 483.38 g/mol. Its IUPAC name is 6-bromo-3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-piperidin-1-ylindole.

Molecular Properties

Compound Name6-bromo-3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-piperidin-1-ylindole
PubChem CID162086301
Molecular FormulaC21H21BrF2N2O2S
Molecular Weight483.38 g/mol
Exact Mass482.05
IUPAC Name6-bromo-3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-piperidin-1-ylindole
SMILESCc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCCCC4)cc(Br)cc32)c1
InChIInChI=1S/C21H21BrF2N2O2S/c1-14-6-5-7-16(10-14)29(27,28)26-13-17(21(23)24)20-18(11-15(22)12-19(20)26)25-8-3-2-4-9-25/h5-7,10-13,21H,2-4,8-9H2,1H3
InChIKeyOZVATGNEZTWFGN-UHFFFAOYSA-N
XLogP5.88
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.38
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole
CID 126754890
6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
CID 122520136
3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonyl-6-methylindole
CID 122520140
1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole
CID 158620437
3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine
CID 126754773
tert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate
CID 118648101
3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole
CID 118654355
3-methyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 5017994
3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole
CID 122520138
3-methylbenzenesulfonic acid;1-phenylpiperidine
CID 174770364
3-methyl-N-(3-piperidin-1-ylphenyl)benzenesulfonamide
CID 110362158
1-[4-[1-(2-bromophenyl)sulfonyl-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 126740571

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-piperidin-1-ylindole?
The IUPAC name of 6-bromo-3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-piperidin-1-ylindole (CID 162086301) is 6-bromo-3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-piperidin-1-ylindole.
What is the SMILES notation for 6-bromo-3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-piperidin-1-ylindole?
The canonical SMILES for 6-bromo-3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-piperidin-1-ylindole is Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCCCC4)cc(Br)cc32)c1.
What is the InChIKey of 6-bromo-3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-piperidin-1-ylindole?
The InChIKey is OZVATGNEZTWFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF2N2O2S/c1-14-6-5-7-16(10-14)29(27,28)26-13-17(21(23)24)20-18(11-15(22)12-19(20)26)25-8-3-2-4-9-25/h5-7,10-13,21H,2-4,8-9H2,1H3.
What are the key properties of 6-bromo-3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-piperidin-1-ylindole?
6-bromo-3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-piperidin-1-ylindole has a molecular weight of 483.38 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-piperidin-1-ylindole is sourced from PubChem (CID 162086301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).