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

C21H21BrF2N2O3S — CID 118181457

IUPAC6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-4-ylphenyl)sulfonylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(Br)cc32)cc1C1CCNCC1
InChIInChI=1S/C21H21BrF2N2O3S/c1-29-20-5-3-15(11-17(20)13-6-8-25-9-7-13)30(27,28)26-12-18(21(23)24)16-4-2-14(22)10-19(16)26/h2-5,10-13,21,25H,6-9H2,1H3
InChIKeyLYWRUNGJKBWKFT-UHFFFAOYSA-N
MW499.38 g/mol
LogP5.05
Rot. Bonds5

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

6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-4-ylphenyl)sulfonylindole (PubChem CID 118181457) 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-4-ylphenyl)sulfonylindole.

Molecular Properties

Compound Name6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-4-ylphenyl)sulfonylindole
PubChem CID118181457
Molecular FormulaC21H21BrF2N2O3S
Molecular Weight499.38 g/mol
Exact Mass498.04
IUPAC Name6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-4-ylphenyl)sulfonylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(Br)cc32)cc1C1CCNCC1
InChIInChI=1S/C21H21BrF2N2O3S/c1-29-20-5-3-15(11-17(20)13-6-8-25-9-7-13)30(27,28)26-12-18(21(23)24)16-4-2-14(22)10-19(16)26/h2-5,10-13,21,25H,6-9H2,1H3
InChIKeyLYWRUNGJKBWKFT-UHFFFAOYSA-N
XLogP5.05
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.38
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole
CID 122520138
6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole
CID 118181450
N-[5-(5-bromoindol-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine
CID 71455436
N-[5-(5-bromoindol-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride
CID 71455435
4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]piperidine
CID 117430883
6-bromo-1-(4-methoxy-3-morpholin-4-ylphenyl)sulfonylindole-3-carbaldehyde
CID 118173777
1-(4-methylphenyl)sulfonyl-3-piperidin-4-ylindole
CID 58017354
4-methoxy-3-piperidin-4-ylbenzaldehyde
CID 166844972
2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 122506154
3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine
CID 126754773

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-4-ylphenyl)sulfonylindole?
The IUPAC name of 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-4-ylphenyl)sulfonylindole (CID 118181457) is 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-4-ylphenyl)sulfonylindole.
What is the SMILES notation for 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-4-ylphenyl)sulfonylindole?
The canonical SMILES for 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-4-ylphenyl)sulfonylindole is COc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(Br)cc32)cc1C1CCNCC1.
What is the InChIKey of 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-4-ylphenyl)sulfonylindole?
The InChIKey is LYWRUNGJKBWKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF2N2O3S/c1-29-20-5-3-15(11-17(20)13-6-8-25-9-7-13)30(27,28)26-12-18(21(23)24)16-4-2-14(22)10-19(16)26/h2-5,10-13,21,25H,6-9H2,1H3.
What are the key properties of 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-4-ylphenyl)sulfonylindole?
6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-4-ylphenyl)sulfonylindole has a molecular weight of 499.38 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 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-4-ylphenyl)sulfonylindole is sourced from PubChem (CID 118181457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).