2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(4-fluorophenyl)indol-1-yl]propan-2-yl]benzenesulfonamide

C23H17Cl2F4N3O2S — CID 57474003

IUPAC2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(4-fluorophenyl)indol-1-yl]propan-2-yl]benzenesulfonamide
SMILESNc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(Cn1cc(-c2ccc(F)cc2)c2ccccc21)C(F)(F)F
InChIInChI=1S/C23H17Cl2F4N3O2S/c24-14-9-18(25)22(19(30)10-14)35(33,34)31-21(23(27,28)29)12-32-11-17(13-5-7-15(26)8-6-13)16-3-1-2-4-20(16)32/h1-11,21,31H,12,30H2
InChIKeyVLEXDYLXFUEGMR-UHFFFAOYSA-N
MW546.37 g/mol
LogP6.25
Rot. Bonds6

About 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(4-fluorophenyl)indol-1-yl]propan-2-yl]benzenesulfonamide

2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(4-fluorophenyl)indol-1-yl]propan-2-yl]benzenesulfonamide (PubChem CID 57474003) has the molecular formula C23H17Cl2F4N3O2S and a molecular weight of 546.37 g/mol. Its IUPAC name is 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(4-fluorophenyl)indol-1-yl]propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(4-fluorophenyl)indol-1-yl]propan-2-yl]benzenesulfonamide
PubChem CID57474003
Molecular FormulaC23H17Cl2F4N3O2S
Molecular Weight546.37 g/mol
Exact Mass545.04
IUPAC Name2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(4-fluorophenyl)indol-1-yl]propan-2-yl]benzenesulfonamide
SMILESNc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(Cn1cc(-c2ccc(F)cc2)c2ccccc21)C(F)(F)F
InChIInChI=1S/C23H17Cl2F4N3O2S/c24-14-9-18(25)22(19(30)10-14)35(33,34)31-21(23(27,28)29)12-32-11-17(13-5-7-15(26)8-6-13)16-3-1-2-4-20(16)32/h1-11,21,31H,12,30H2
InChIKeyVLEXDYLXFUEGMR-UHFFFAOYSA-N
XLogP6.25
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.37
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(4-fluorophenyl)indol-1-yl]propan-2-yl]benzenesulfonamide?
The IUPAC name of 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(4-fluorophenyl)indol-1-yl]propan-2-yl]benzenesulfonamide (CID 57474003) is 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(4-fluorophenyl)indol-1-yl]propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(4-fluorophenyl)indol-1-yl]propan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(4-fluorophenyl)indol-1-yl]propan-2-yl]benzenesulfonamide is Nc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(Cn1cc(-c2ccc(F)cc2)c2ccccc21)C(F)(F)F.
What is the InChIKey of 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(4-fluorophenyl)indol-1-yl]propan-2-yl]benzenesulfonamide?
The InChIKey is VLEXDYLXFUEGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F4N3O2S/c24-14-9-18(25)22(19(30)10-14)35(33,34)31-21(23(27,28)29)12-32-11-17(13-5-7-15(26)8-6-13)16-3-1-2-4-20(16)32/h1-11,21,31H,12,30H2.
What are the key properties of 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(4-fluorophenyl)indol-1-yl]propan-2-yl]benzenesulfonamide?
2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(4-fluorophenyl)indol-1-yl]propan-2-yl]benzenesulfonamide has a molecular weight of 546.37 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(4-fluorophenyl)indol-1-yl]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 57474003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).