2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium

C26H23ClF5N2O3S+ — CID 59526596

IUPAC2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium
SMILESO=S(=O)(c1cccc(Cl)c1)n1cc(CC[NH2+]Cc2cccc(OCC(F)(F)C(F)F)c2)c2ccc(F)cc21
InChIInChI=1S/C26H22ClF5N2O3S/c27-19-4-2-6-22(12-19)38(35,36)34-15-18(23-8-7-20(28)13-24(23)34)9-10-33-14-17-3-1-5-21(11-17)37-16-26(31,32)25(29)30/h1-8,11-13,15,25,33H,9-10,14,16H2/p+1
InChIKeyMAEUEYHUXSZIBV-UHFFFAOYSA-O
MW573.99 g/mol
LogP5.26
Rot. Bonds11

About 2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium

2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium (PubChem CID 59526596) has the molecular formula C26H23ClF5N2O3S+ and a molecular weight of 573.99 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium
PubChem CID59526596
Molecular FormulaC26H23ClF5N2O3S+
Molecular Weight573.99 g/mol
Exact Mass573.10
IUPAC Name2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium
SMILESO=S(=O)(c1cccc(Cl)c1)n1cc(CC[NH2+]Cc2cccc(OCC(F)(F)C(F)F)c2)c2ccc(F)cc21
InChIInChI=1S/C26H22ClF5N2O3S/c27-19-4-2-6-22(12-19)38(35,36)34-15-18(23-8-7-20(28)13-24(23)34)9-10-33-14-17-3-1-5-21(11-17)37-16-26(31,32)25(29)30/h1-8,11-13,15,25,33H,9-10,14,16H2/p+1
InChIKeyMAEUEYHUXSZIBV-UHFFFAOYSA-O
XLogP5.26
TPSA64.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.99
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium
CID 59526589
2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 42633224
2-[6-fluoro-1-(4-fluorophenyl)sulfonylindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 42633042
CID 87152642
CID 87152642
2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 162606466
ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 145379953
1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene
CID 86068630
[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methanamine
CID 29004952
[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methanamine;hydrochloride
CID 129160857
[1-(4-chloro-3-nitrophenyl)sulfonyl-6-fluoroindol-3-yl]methanamine
CID 25119814
3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 25066793
1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 66925084

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium?
The IUPAC name of 2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium (CID 59526596) is 2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium.
What is the SMILES notation for 2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium?
The canonical SMILES for 2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium is O=S(=O)(c1cccc(Cl)c1)n1cc(CC[NH2+]Cc2cccc(OCC(F)(F)C(F)F)c2)c2ccc(F)cc21.
What is the InChIKey of 2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium?
The InChIKey is MAEUEYHUXSZIBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22ClF5N2O3S/c27-19-4-2-6-22(12-19)38(35,36)34-15-18(23-8-7-20(28)13-24(23)34)9-10-33-14-17-3-1-5-21(11-17)37-16-26(31,32)25(29)30/h1-8,11-13,15,25,33H,9-10,14,16H2/p+1.
What are the key properties of 2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium?
2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium has a molecular weight of 573.99 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium is sourced from PubChem (CID 59526596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).