6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole

C21H21ClF3N3O3S — CID 23653063

IUPAC6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole
SMILESCCN1CCN(c2cn(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H21ClF3N3O3S/c1-2-26-9-11-27(12-10-26)20-14-28(19-13-15(22)3-8-18(19)20)32(29,30)17-6-4-16(5-7-17)31-21(23,24)25/h3-8,13-14H,2,9-12H2,1H3
InChIKeyYIPYHOTUAAEDCB-UHFFFAOYSA-N
MW487.93 g/mol
LogP4.57
Rot. Bonds5

About 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole

6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole (PubChem CID 23653063) has the molecular formula C21H21ClF3N3O3S and a molecular weight of 487.93 g/mol. Its IUPAC name is 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole.

Molecular Properties

Compound Name6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole
PubChem CID23653063
Molecular FormulaC21H21ClF3N3O3S
Molecular Weight487.93 g/mol
Exact Mass487.09
IUPAC Name6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole
SMILESCCN1CCN(c2cn(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H21ClF3N3O3S/c1-2-26-9-11-27(12-10-26)20-14-28(19-13-15(22)3-8-18(19)20)32(29,30)17-6-4-16(5-7-17)31-21(23,24)25/h3-8,13-14H,2,9-12H2,1H3
InChIKeyYIPYHOTUAAEDCB-UHFFFAOYSA-N
XLogP4.57
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.93
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 134124570
3-bromo-1-(4-chlorophenyl)sulfonyl-5-[(4-ethylpiperazin-1-yl)methyl]indole
CID 25025316
1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 4831008
1-[3-(4-cyclopropylpiperazin-1-yl)-4-methoxyphenyl]sulfonyl-3-(difluoromethyl)-6-methylindole;5,6-dichloro-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole;3-(difluoromethyl)-5,6-difluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole;3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonyl-6-methylindole
CID 158890769
6-chloro-1-(4-methylphenyl)sulfonylindole-3-sulfonyl chloride
CID 71305311
1-(5-chloro-2-methylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 19682893
1-(4-fluorophenyl)sulfonyl-3-(4-methylpiperazin-1-yl)indole
CID 23624297
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
N-(5-chloro-2-pyridinyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 55410656
ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate
CID 18368133
1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
1-(benzenesulfonyl)-6-chloro-3-(3-methylsulfonylpropyl)indole
CID 141426905

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole?
The IUPAC name of 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole (CID 23653063) is 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole.
What is the SMILES notation for 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole?
The canonical SMILES for 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole is CCN1CCN(c2cn(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c3cc(Cl)ccc23)CC1.
What is the InChIKey of 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole?
The InChIKey is YIPYHOTUAAEDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3S/c1-2-26-9-11-27(12-10-26)20-14-28(19-13-15(22)3-8-18(19)20)32(29,30)17-6-4-16(5-7-17)31-21(23,24)25/h3-8,13-14H,2,9-12H2,1H3.
What are the key properties of 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole?
6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole has a molecular weight of 487.93 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole is sourced from PubChem (CID 23653063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).