6-bromo-3-(difluoromethyl)-1-(3-fluorophenyl)sulfonyl-4-piperazin-1-ylindole

C19H17BrF3N3O2S — CID 118648067

IUPAC6-bromo-3-(difluoromethyl)-1-(3-fluorophenyl)sulfonyl-4-piperazin-1-ylindole
SMILESO=S(=O)(c1cccc(F)c1)n1cc(C(F)F)c2c(N3CCNCC3)cc(Br)cc21
InChIInChI=1S/C19H17BrF3N3O2S/c20-12-8-16(25-6-4-24-5-7-25)18-15(19(22)23)11-26(17(18)9-12)29(27,28)14-3-1-2-13(21)10-14/h1-3,8-11,19,24H,4-7H2
InChIKeyLDJGWDYCAQKIHB-UHFFFAOYSA-N
MW488.33 g/mol
LogP4.13
Rot. Bonds4

About 6-bromo-3-(difluoromethyl)-1-(3-fluorophenyl)sulfonyl-4-piperazin-1-ylindole

6-bromo-3-(difluoromethyl)-1-(3-fluorophenyl)sulfonyl-4-piperazin-1-ylindole (PubChem CID 118648067) has the molecular formula C19H17BrF3N3O2S and a molecular weight of 488.33 g/mol. Its IUPAC name is 6-bromo-3-(difluoromethyl)-1-(3-fluorophenyl)sulfonyl-4-piperazin-1-ylindole.

Molecular Properties

Compound Name6-bromo-3-(difluoromethyl)-1-(3-fluorophenyl)sulfonyl-4-piperazin-1-ylindole
PubChem CID118648067
Molecular FormulaC19H17BrF3N3O2S
Molecular Weight488.33 g/mol
Exact Mass487.02
IUPAC Name6-bromo-3-(difluoromethyl)-1-(3-fluorophenyl)sulfonyl-4-piperazin-1-ylindole
SMILESO=S(=O)(c1cccc(F)c1)n1cc(C(F)F)c2c(N3CCNCC3)cc(Br)cc21
InChIInChI=1S/C19H17BrF3N3O2S/c20-12-8-16(25-6-4-24-5-7-25)18-15(19(22)23)11-26(17(18)9-12)29(27,28)14-3-1-2-13(21)10-14/h1-3,8-11,19,24H,4-7H2
InChIKeyLDJGWDYCAQKIHB-UHFFFAOYSA-N
XLogP4.13
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(difluoromethyl)-1-(3-fluorophenyl)sulfonyl-4-piperazin-1-ylindole?
The IUPAC name of 6-bromo-3-(difluoromethyl)-1-(3-fluorophenyl)sulfonyl-4-piperazin-1-ylindole (CID 118648067) is 6-bromo-3-(difluoromethyl)-1-(3-fluorophenyl)sulfonyl-4-piperazin-1-ylindole.
What is the SMILES notation for 6-bromo-3-(difluoromethyl)-1-(3-fluorophenyl)sulfonyl-4-piperazin-1-ylindole?
The canonical SMILES for 6-bromo-3-(difluoromethyl)-1-(3-fluorophenyl)sulfonyl-4-piperazin-1-ylindole is O=S(=O)(c1cccc(F)c1)n1cc(C(F)F)c2c(N3CCNCC3)cc(Br)cc21.
What is the InChIKey of 6-bromo-3-(difluoromethyl)-1-(3-fluorophenyl)sulfonyl-4-piperazin-1-ylindole?
The InChIKey is LDJGWDYCAQKIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N3O2S/c20-12-8-16(25-6-4-24-5-7-25)18-15(19(22)23)11-26(17(18)9-12)29(27,28)14-3-1-2-13(21)10-14/h1-3,8-11,19,24H,4-7H2.
What are the key properties of 6-bromo-3-(difluoromethyl)-1-(3-fluorophenyl)sulfonyl-4-piperazin-1-ylindole?
6-bromo-3-(difluoromethyl)-1-(3-fluorophenyl)sulfonyl-4-piperazin-1-ylindole has a molecular weight of 488.33 g/mol, XLogP of 4.13, 4 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-(3-fluorophenyl)sulfonyl-4-piperazin-1-ylindole is sourced from PubChem (CID 118648067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).