6-chloro-3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonylindole

C22H24ClF2N3O3S — CID 118173765

IUPAC6-chloro-3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonylindole
SMILESCCN1CCN(c2cc(S(=O)(=O)n3cc(C(F)F)c4ccc(Cl)cc43)ccc2OC)CC1
InChIInChI=1S/C22H24ClF2N3O3S/c1-3-26-8-10-27(11-9-26)20-13-16(5-7-21(20)31-2)32(29,30)28-14-18(22(24)25)17-6-4-15(23)12-19(17)28/h4-7,12-14,22H,3,8-11H2,1-2H3
InChIKeyNPYDOULMJMEOMM-UHFFFAOYSA-N
MW483.97 g/mol
LogP4.62
Rot. Bonds6

About 6-chloro-3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonylindole

6-chloro-3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonylindole (PubChem CID 118173765) has the molecular formula C22H24ClF2N3O3S and a molecular weight of 483.97 g/mol. Its IUPAC name is 6-chloro-3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonylindole.

Molecular Properties

Compound Name6-chloro-3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonylindole
PubChem CID118173765
Molecular FormulaC22H24ClF2N3O3S
Molecular Weight483.97 g/mol
Exact Mass483.12
IUPAC Name6-chloro-3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonylindole
SMILESCCN1CCN(c2cc(S(=O)(=O)n3cc(C(F)F)c4ccc(Cl)cc43)ccc2OC)CC1
InChIInChI=1S/C22H24ClF2N3O3S/c1-3-26-8-10-27(11-9-26)20-13-16(5-7-21(20)31-2)32(29,30)28-14-18(22(24)25)17-6-4-15(23)12-19(17)28/h4-7,12-14,22H,3,8-11H2,1-2H3
InChIKeyNPYDOULMJMEOMM-UHFFFAOYSA-N
XLogP4.62
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.97
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-chloro-3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonylindole with MolForge

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Related Compounds

N-[5-(6-chloroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 67341609
6-fluoro-1-((4-methoxy-3-(piperazin-1-yl)phenyl)sulfonyl)-3-methyl-1H-indole
CID 118173771
6-chloro-1-((4-methoxy-3-(piperazin-1-yl)phenyl)sulfonyl)-3-methyl-1H-indole
CID 118173772
5-chloro-1-((4-methoxy-3-(piperazin-1-yl)phenyl)sulfonyl)-3-methyl-1H-indole
CID 118173790
5-fluoro-1-((4-methoxy-3-(piperazin-1-yl)phenyl)sulfonyl)-3-methyl-1H-indole
CID 118173792
US9663498, Example 31
CID 118181414
US9663498, Example 27
CID 118181437
US9663498, Example 23
CID 118181441
US9663498, Example 25
CID 118181453
3-(difluoromethyl)-6-fluoro-1-((4-methoxy-3-(piperazin-1-yl) phenyl)sulfonyl)-1H-indole
CID 118181454
US9663498, Example 33
CID 118181455
6-chloro-1-((4-methoxy-3-(piperazin-1-yl)phenyl)sulfonyl)-1H-indole
CID 118181460

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonylindole?
The IUPAC name of 6-chloro-3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonylindole (CID 118173765) is 6-chloro-3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonylindole.
What is the SMILES notation for 6-chloro-3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonylindole?
The canonical SMILES for 6-chloro-3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonylindole is CCN1CCN(c2cc(S(=O)(=O)n3cc(C(F)F)c4ccc(Cl)cc43)ccc2OC)CC1.
What is the InChIKey of 6-chloro-3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonylindole?
The InChIKey is NPYDOULMJMEOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N3O3S/c1-3-26-8-10-27(11-9-26)20-13-16(5-7-21(20)31-2)32(29,30)28-14-18(22(24)25)17-6-4-15(23)12-19(17)28/h4-7,12-14,22H,3,8-11H2,1-2H3.
What are the key properties of 6-chloro-3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonylindole?
6-chloro-3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonylindole has a molecular weight of 483.97 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonylindole is sourced from PubChem (CID 118173765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).