5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole

C20H20BrF2N3O3S — CID 118181437

IUPAC5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(Br)ccc32)cc1N1CCNCC1
InChIInChI=1S/C20H20BrF2N3O3S/c1-29-19-5-3-14(11-18(19)25-8-6-24-7-9-25)30(27,28)26-12-16(20(22)23)15-10-13(21)2-4-17(15)26/h2-5,10-12,20,24H,6-9H2,1H3
InChIKeyYPOGBVDYAMBEKC-UHFFFAOYSA-N
MW500.37 g/mol
LogP4.00
Rot. Bonds5

About 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole

5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole (PubChem CID 118181437) has the molecular formula C20H20BrF2N3O3S and a molecular weight of 500.37 g/mol. Its IUPAC name is 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole.

Molecular Properties

Compound Name5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole
PubChem CID118181437
Molecular FormulaC20H20BrF2N3O3S
Molecular Weight500.37 g/mol
Exact Mass499.04
IUPAC Name5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(Br)ccc32)cc1N1CCNCC1
InChIInChI=1S/C20H20BrF2N3O3S/c1-29-19-5-3-14(11-18(19)25-8-6-24-7-9-25)30(27,28)26-12-16(20(22)23)15-10-13(21)2-4-17(15)26/h2-5,10-12,20,24H,6-9H2,1H3
InChIKeyYPOGBVDYAMBEKC-UHFFFAOYSA-N
XLogP4.00
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole?
The IUPAC name of 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole (CID 118181437) is 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole.
What is the SMILES notation for 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole?
The canonical SMILES for 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole is COc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(Br)ccc32)cc1N1CCNCC1.
What is the InChIKey of 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole?
The InChIKey is YPOGBVDYAMBEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF2N3O3S/c1-29-19-5-3-14(11-18(19)25-8-6-24-7-9-25)30(27,28)26-12-16(20(22)23)15-10-13(21)2-4-17(15)26/h2-5,10-12,20,24H,6-9H2,1H3.
What are the key properties of 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole?
5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole has a molecular weight of 500.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole is sourced from PubChem (CID 118181437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).