3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyaniline

C24H19Cl2F3N2O3S — CID 155268692

IUPAC3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyaniline
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C(F)(F)F)c3cc(Oc4c(Cl)cc(N)cc4Cl)ccc32)cc1
InChIInChI=1S/C24H19Cl2F3N2O3S/c1-13-3-6-17(7-4-13)35(32,33)31-12-19(14(2)24(27,28)29)18-11-16(5-8-22(18)31)34-23-20(25)9-15(30)10-21(23)26/h3-12,14H,30H2,1-2H3
InChIKeyULEGHYYGGFPADQ-UHFFFAOYSA-N
MW543.39 g/mol
LogP7.53
Rot. Bonds5

About 3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyaniline

3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyaniline (PubChem CID 155268692) has the molecular formula C24H19Cl2F3N2O3S and a molecular weight of 543.39 g/mol. Its IUPAC name is 3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyaniline.

Molecular Properties

Compound Name3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyaniline
PubChem CID155268692
Molecular FormulaC24H19Cl2F3N2O3S
Molecular Weight543.39 g/mol
Exact Mass542.04
IUPAC Name3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyaniline
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C(F)(F)F)c3cc(Oc4c(Cl)cc(N)cc4Cl)ccc32)cc1
InChIInChI=1S/C24H19Cl2F3N2O3S/c1-13-3-6-17(7-4-13)35(32,33)31-12-19(14(2)24(27,28)29)18-11-16(5-8-22(18)31)34-23-20(25)9-15(30)10-21(23)26/h3-12,14H,30H2,1-2H3
InChIKeyULEGHYYGGFPADQ-UHFFFAOYSA-N
XLogP7.53
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.39
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyaniline
CID 155268561
1-[5-(2,6-dichloro-4-nitrophenoxy)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-methylpropan-1-one
CID 155268336
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 162768276
N-[(2S)-2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide
CID 125463928
3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole
CID 11339335
5-ethoxy-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 143660405
3-chloro-4-[4-chloro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyaniline
CID 164606555
5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 14403889
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
[(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid
CID 155268856
3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole
CID 91016568
3-[bis(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 132561494

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyaniline?
The IUPAC name of 3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyaniline (CID 155268692) is 3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyaniline.
What is the SMILES notation for 3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyaniline?
The canonical SMILES for 3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyaniline is Cc1ccc(S(=O)(=O)n2cc(C(C)C(F)(F)F)c3cc(Oc4c(Cl)cc(N)cc4Cl)ccc32)cc1.
What is the InChIKey of 3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyaniline?
The InChIKey is ULEGHYYGGFPADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F3N2O3S/c1-13-3-6-17(7-4-13)35(32,33)31-12-19(14(2)24(27,28)29)18-11-16(5-8-22(18)31)34-23-20(25)9-15(30)10-21(23)26/h3-12,14H,30H2,1-2H3.
What are the key properties of 3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyaniline?
3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyaniline has a molecular weight of 543.39 g/mol, XLogP of 7.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyaniline is sourced from PubChem (CID 155268692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).