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Molecule
N-[3-[(5-Chloro-1H-Pyrrolo[2,3-B]Pyridin-3-Yl)Carbonyl]-2,4-Difluorophenyl]-1-Propanesulfonamide
CAS: 918505-84-7 · C17H14ClF2N3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 918505-84-7
- Molecular Formula
- C17H14ClF2N3O3S
- Molecular Mass
- 413.83 g/mol
Identifiers
CAS Registry Number
918505-84-7
SMILES
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
InChI Key
YZDJQTHVDDOVHR-UHFFFAOYSA-N
InChI
InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
Names and Synonyms
- N-[3-[(5-Chloro-1H-Pyrrolo[2,3-B]Pyridin-3-Yl)Carbonyl]-2,4-Difluorophenyl]-1-Propanesulfonamide Synonym
- 1-Propanesulfonamide, N-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]- Synonym
- N-[3-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-1-propanesulfonamide Synonym
- PLX 4720 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 413.83 g/mol | CAS Common Chemistry |
| 413.833 g/mol | RDKit | |
| 414.831 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CNC=2N=CC(Cl)=CC21)C=3C(F)=CC=C(NS(=O)(=O)CCC)C3F | CAS Common Chemistry |
| InChI | InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=YZDJQTHVDDOVHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[3-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-1-propanesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 91.92 Ų | RDKit |
| LogP | 3.877200000000002 | RDKit |
| 3.8772 | RDKit | |
| Molar Refractivity | 98.59470000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| Exact Mass | 413.041246428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 413.83 g/mol. Edit any field — others recompute live.
