3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole

C21H21F3N2O3S — CID 122520132

IUPAC3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(F)ccc32)cc1N1CCCCC1
InChIInChI=1S/C21H21F3N2O3S/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)16-11-14(22)5-7-18(16)26/h5-8,11-13,21H,2-4,9-10H2,1H3
InChIKeyJVBHLJLMPFPBKK-UHFFFAOYSA-N
MW438.47 g/mol
LogP4.95
Rot. Bonds5

About 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole

3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole (PubChem CID 122520132) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
PubChem CID122520132
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(F)ccc32)cc1N1CCCCC1
InChIInChI=1S/C21H21F3N2O3S/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)16-11-14(22)5-7-18(16)26/h5-8,11-13,21H,2-4,9-10H2,1H3
InChIKeyJVBHLJLMPFPBKK-UHFFFAOYSA-N
XLogP4.95
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole?
The IUPAC name of 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole (CID 122520132) is 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole.
What is the SMILES notation for 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole?
The canonical SMILES for 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole is COc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(F)ccc32)cc1N1CCCCC1.
What is the InChIKey of 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole?
The InChIKey is JVBHLJLMPFPBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/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)16-11-14(22)5-7-18(16)26/h5-8,11-13,21H,2-4,9-10H2,1H3.
What are the key properties of 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole?
3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole has a molecular weight of 438.47 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole is sourced from PubChem (CID 122520132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).