1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone

C21H17BrCl3F2N3O3S — CID 126740581

IUPAC1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone
SMILESO=C(N1CCN(c2cccc3c2c(C(F)F)cn3S(=O)(=O)c2ccccc2Br)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C21H17BrCl3F2N3O3S/c22-14-4-1-2-7-17(14)34(32,33)30-12-13(19(26)27)18-15(5-3-6-16(18)30)28-8-10-29(11-9-28)20(31)21(23,24)25/h1-7,12,19H,8-11H2
InChIKeyPWXPREDMAFWRDA-UHFFFAOYSA-N
MW615.71 g/mol
LogP5.60
Rot. Bonds4

About 1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone

1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone (PubChem CID 126740581) has the molecular formula C21H17BrCl3F2N3O3S and a molecular weight of 615.71 g/mol. Its IUPAC name is 1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone
PubChem CID126740581
Molecular FormulaC21H17BrCl3F2N3O3S
Molecular Weight615.71 g/mol
Exact Mass612.92
IUPAC Name1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone
SMILESO=C(N1CCN(c2cccc3c2c(C(F)F)cn3S(=O)(=O)c2ccccc2Br)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C21H17BrCl3F2N3O3S/c22-14-4-1-2-7-17(14)34(32,33)30-12-13(19(26)27)18-15(5-3-6-16(18)30)28-8-10-29(11-9-28)20(31)21(23,24)25/h1-7,12,19H,8-11H2
InChIKeyPWXPREDMAFWRDA-UHFFFAOYSA-N
XLogP5.60
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone?
The IUPAC name of 1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone (CID 126740581) is 1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone.
What is the SMILES notation for 1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone?
The canonical SMILES for 1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone is O=C(N1CCN(c2cccc3c2c(C(F)F)cn3S(=O)(=O)c2ccccc2Br)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of 1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone?
The InChIKey is PWXPREDMAFWRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl3F2N3O3S/c22-14-4-1-2-7-17(14)34(32,33)30-12-13(19(26)27)18-15(5-3-6-16(18)30)28-8-10-29(11-9-28)20(31)21(23,24)25/h1-7,12,19H,8-11H2.
What are the key properties of 1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone?
1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone has a molecular weight of 615.71 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone is sourced from PubChem (CID 126740581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).