[5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindol-2-yl] 2,2,2-trifluoroacetate

C20H16Cl2F3N3O4S — CID 139992906

IUPAC[5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindol-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc2c(N3CCNCC3)c(Cl)ccc2n1S(=O)(=O)c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C20H16Cl2F3N3O4S/c21-12-2-1-3-13(10-12)33(30,31)28-16-5-4-15(22)18(27-8-6-26-7-9-27)14(16)11-17(28)32-19(29)20(23,24)25/h1-5,10-11,26H,6-9H2
InChIKeyZMTWJPAIQWZMLE-UHFFFAOYSA-N
MW522.33 g/mol
LogP4.06
Rot. Bonds4

About [5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindol-2-yl] 2,2,2-trifluoroacetate

[5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindol-2-yl] 2,2,2-trifluoroacetate (PubChem CID 139992906) has the molecular formula C20H16Cl2F3N3O4S and a molecular weight of 522.33 g/mol. Its IUPAC name is [5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindol-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindol-2-yl] 2,2,2-trifluoroacetate
PubChem CID139992906
Molecular FormulaC20H16Cl2F3N3O4S
Molecular Weight522.33 g/mol
Exact Mass521.02
IUPAC Name[5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindol-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc2c(N3CCNCC3)c(Cl)ccc2n1S(=O)(=O)c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C20H16Cl2F3N3O4S/c21-12-2-1-3-13(10-12)33(30,31)28-16-5-4-15(22)18(27-8-6-26-7-9-27)14(16)11-17(28)32-19(29)20(23,24)25/h1-5,10-11,26H,6-9H2
InChIKeyZMTWJPAIQWZMLE-UHFFFAOYSA-N
XLogP4.06
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.33
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindol-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindol-2-yl] 2,2,2-trifluoroacetate (CID 139992906) is [5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindol-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindol-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindol-2-yl] 2,2,2-trifluoroacetate is O=C(Oc1cc2c(N3CCNCC3)c(Cl)ccc2n1S(=O)(=O)c1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of [5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindol-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZMTWJPAIQWZMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O4S/c21-12-2-1-3-13(10-12)33(30,31)28-16-5-4-15(22)18(27-8-6-26-7-9-27)14(16)11-17(28)32-19(29)20(23,24)25/h1-5,10-11,26H,6-9H2.
What are the key properties of [5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindol-2-yl] 2,2,2-trifluoroacetate?
[5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindol-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 522.33 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindol-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139992906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).