3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole

C20H21F2N3O3S — CID 118654355

IUPAC3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCNCC4)cccc32)cc1
InChIInChI=1S/C20H21F2N3O3S/c1-28-14-5-7-15(8-6-14)29(26,27)25-13-16(20(21)22)19-17(3-2-4-18(19)25)24-11-9-23-10-12-24/h2-8,13,20,23H,9-12H2,1H3
InChIKeyAEHXECNKXFLQMZ-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.23
Rot. Bonds5

About 3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole

3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole (PubChem CID 118654355) has the molecular formula C20H21F2N3O3S and a molecular weight of 421.47 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole
PubChem CID118654355
Molecular FormulaC20H21F2N3O3S
Molecular Weight421.47 g/mol
Exact Mass421.13
IUPAC Name3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCNCC4)cccc32)cc1
InChIInChI=1S/C20H21F2N3O3S/c1-28-14-5-7-15(8-6-14)29(26,27)25-13-16(20(21)22)19-17(3-2-4-18(19)25)24-11-9-23-10-12-24/h2-8,13,20,23H,9-12H2,1H3
InChIKeyAEHXECNKXFLQMZ-UHFFFAOYSA-N
XLogP3.23
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole?
The IUPAC name of 3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole (CID 118654355) is 3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole.
What is the SMILES notation for 3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole?
The canonical SMILES for 3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole is COc1ccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCNCC4)cccc32)cc1.
What is the InChIKey of 3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole?
The InChIKey is AEHXECNKXFLQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3S/c1-28-14-5-7-15(8-6-14)29(26,27)25-13-16(20(21)22)19-17(3-2-4-18(19)25)24-11-9-23-10-12-24/h2-8,13,20,23H,9-12H2,1H3.
What are the key properties of 3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole?
3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole has a molecular weight of 421.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole is sourced from PubChem (CID 118654355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).