2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline

C21H16ClF3N2O2S — CID 89265158

IUPAC2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)N2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1Cl
InChIInChI=1S/C21H16ClF3N2O2S/c22-18-12-17(6-7-19(18)26)30(28,29)27-10-9-15-11-14(3-8-20(15)27)13-1-4-16(5-2-13)21(23,24)25/h1-8,11-12H,9-10,26H2
InChIKeyDXPAXZUBRCIWHT-UHFFFAOYSA-N
MW452.89 g/mol
LogP5.36
Rot. Bonds3

About 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline

2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline (PubChem CID 89265158) has the molecular formula C21H16ClF3N2O2S and a molecular weight of 452.89 g/mol. Its IUPAC name is 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline
PubChem CID89265158
Molecular FormulaC21H16ClF3N2O2S
Molecular Weight452.89 g/mol
Exact Mass452.06
IUPAC Name2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)N2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1Cl
InChIInChI=1S/C21H16ClF3N2O2S/c22-18-12-17(6-7-19(18)26)30(28,29)27-10-9-15-11-14(3-8-20(15)27)13-1-4-16(5-2-13)21(23,24)25/h1-8,11-12H,9-10,26H2
InChIKeyDXPAXZUBRCIWHT-UHFFFAOYSA-N
XLogP5.36
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.89
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide
CID 162555314
2-chloro-4-[4-(trifluoromethyl)phenyl]aniline
CID 23626608
1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 78873415
1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-5-amine
CID 28707138
3-[5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-2H-1,2,4-oxadiazete
CID 90464320
1-(benzenesulfonyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-2,3-dihydroindole
CID 141206222
1-[1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 110737425
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indole
CID 173181513
1-(4-fluorophenyl)sulfonyl-2,3-dihydroindol-5-amine
CID 16642565
3-[4-[[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2-oxazol-5-one
CID 58408298
1-[5-[[5-[4-(1,1-difluoroprop-2-enyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-N-methylmethanimine
CID 162557939
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 123371401

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline?
The IUPAC name of 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline (CID 89265158) is 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline.
What is the SMILES notation for 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline?
The canonical SMILES for 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline is Nc1ccc(S(=O)(=O)N2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1Cl.
What is the InChIKey of 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline?
The InChIKey is DXPAXZUBRCIWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O2S/c22-18-12-17(6-7-19(18)26)30(28,29)27-10-9-15-11-14(3-8-20(15)27)13-1-4-16(5-2-13)21(23,24)25/h1-8,11-12H,9-10,26H2.
What are the key properties of 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline?
2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline has a molecular weight of 452.89 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline is sourced from PubChem (CID 89265158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).