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

C20H16Cl2F3N5O2S — CID 57474000

IUPAC2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1H-pyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide
SMILESNc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(Cn1cc(-c2cn[nH]c2)c2ccccc21)C(F)(F)F
InChIInChI=1S/C20H16Cl2F3N5O2S/c21-12-5-15(22)19(16(26)6-12)33(31,32)29-18(20(23,24)25)10-30-9-14(11-7-27-28-8-11)13-3-1-2-4-17(13)30/h1-9,18,29H,10,26H2,(H,27,28)
InChIKeyOZESOCGVFXLSEY-UHFFFAOYSA-N
MW518.35 g/mol
LogP4.83
Rot. Bonds6

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

2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1H-pyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide (PubChem CID 57474000) has the molecular formula C20H16Cl2F3N5O2S and a molecular weight of 518.35 g/mol. Its IUPAC name is 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1H-pyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1H-pyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide
PubChem CID57474000
Molecular FormulaC20H16Cl2F3N5O2S
Molecular Weight518.35 g/mol
Exact Mass517.04
IUPAC Name2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1H-pyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide
SMILESNc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(Cn1cc(-c2cn[nH]c2)c2ccccc21)C(F)(F)F
InChIInChI=1S/C20H16Cl2F3N5O2S/c21-12-5-15(22)19(16(26)6-12)33(31,32)29-18(20(23,24)25)10-30-9-14(11-7-27-28-8-11)13-3-1-2-4-17(13)30/h1-9,18,29H,10,26H2,(H,27,28)
InChIKeyOZESOCGVFXLSEY-UHFFFAOYSA-N
XLogP4.83
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.35
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1H-pyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide?
The IUPAC name of 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1H-pyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide (CID 57474000) is 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1H-pyrazol-4-yl)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-(1H-pyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1H-pyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide is Nc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(Cn1cc(-c2cn[nH]c2)c2ccccc21)C(F)(F)F.
What is the InChIKey of 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1H-pyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide?
The InChIKey is OZESOCGVFXLSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N5O2S/c21-12-5-15(22)19(16(26)6-12)33(31,32)29-18(20(23,24)25)10-30-9-14(11-7-27-28-8-11)13-3-1-2-4-17(13)30/h1-9,18,29H,10,26H2,(H,27,28).
What are the key properties of 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1H-pyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide?
2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1H-pyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide has a molecular weight of 518.35 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1H-pyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 57474000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).