1-[4-[1-(2-bromophenyl)sulfonyl-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone

C21H16BrClF5N3O3S — CID 126740571

IUPAC1-[4-[1-(2-bromophenyl)sulfonyl-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(c2cc(Cl)cc3c2c(C(F)F)cn3S(=O)(=O)c2ccccc2Br)CC1)C(F)(F)F
InChIInChI=1S/C21H16BrClF5N3O3S/c22-14-3-1-2-4-17(14)35(33,34)31-11-13(19(24)25)18-15(9-12(23)10-16(18)31)29-5-7-30(8-6-29)20(32)21(26,27)28/h1-4,9-11,19H,5-8H2
InChIKeyJMHNQPAKYWDXTQ-UHFFFAOYSA-N
MW600.79 g/mol
LogP5.44
Rot. Bonds4

About 1-[4-[1-(2-bromophenyl)sulfonyl-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[1-(2-bromophenyl)sulfonyl-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 126740571) has the molecular formula C21H16BrClF5N3O3S and a molecular weight of 600.79 g/mol. Its IUPAC name is 1-[4-[1-(2-bromophenyl)sulfonyl-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[1-(2-bromophenyl)sulfonyl-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID126740571
Molecular FormulaC21H16BrClF5N3O3S
Molecular Weight600.79 g/mol
Exact Mass598.97
IUPAC Name1-[4-[1-(2-bromophenyl)sulfonyl-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(c2cc(Cl)cc3c2c(C(F)F)cn3S(=O)(=O)c2ccccc2Br)CC1)C(F)(F)F
InChIInChI=1S/C21H16BrClF5N3O3S/c22-14-3-1-2-4-17(14)35(33,34)31-11-13(19(24)25)18-15(9-12(23)10-16(18)31)29-5-7-30(8-6-29)20(32)21(26,27)28/h1-4,9-11,19H,5-8H2
InChIKeyJMHNQPAKYWDXTQ-UHFFFAOYSA-N
XLogP5.44
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-bromophenyl)sulfonyl-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[1-(2-bromophenyl)sulfonyl-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 126740571) is 1-[4-[1-(2-bromophenyl)sulfonyl-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[1-(2-bromophenyl)sulfonyl-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[1-(2-bromophenyl)sulfonyl-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCN(c2cc(Cl)cc3c2c(C(F)F)cn3S(=O)(=O)c2ccccc2Br)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[1-(2-bromophenyl)sulfonyl-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is JMHNQPAKYWDXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClF5N3O3S/c22-14-3-1-2-4-17(14)35(33,34)31-11-13(19(24)25)18-15(9-12(23)10-16(18)31)29-5-7-30(8-6-29)20(32)21(26,27)28/h1-4,9-11,19H,5-8H2.
What are the key properties of 1-[4-[1-(2-bromophenyl)sulfonyl-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[1-(2-bromophenyl)sulfonyl-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 600.79 g/mol, XLogP of 5.44, 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-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 126740571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).