2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide

C22H20FN3O3S — CID 90313767

IUPAC2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
SMILESC[C@@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1
InChIInChI=1S/C22H20FN3O3S/c1-14(13-27)26-30(28,29)21-5-3-2-4-19(21)15-6-7-18(20(23)11-15)17-10-16-8-9-24-22(16)25-12-17/h2-12,14,26-27H,13H2,1H3,(H,24,25)/t14-/m0/s1
InChIKeyYOQCKQJXYZUWIQ-AWEZNQCLSA-N
MW425.49 g/mol
LogP3.70
Rot. Bonds6

About 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide

2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide (PubChem CID 90313767) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
PubChem CID90313767
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
SMILESC[C@@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1
InChIInChI=1S/C22H20FN3O3S/c1-14(13-27)26-30(28,29)21-5-3-2-4-19(21)15-6-7-18(20(23)11-15)17-10-16-8-9-24-22(16)25-12-17/h2-12,14,26-27H,13H2,1H3,(H,24,25)/t14-/m0/s1
InChIKeyYOQCKQJXYZUWIQ-AWEZNQCLSA-N
XLogP3.70
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide?
The IUPAC name of 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide (CID 90313767) is 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide is C[C@@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide?
The InChIKey is YOQCKQJXYZUWIQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-14(13-27)26-30(28,29)21-5-3-2-4-19(21)15-6-7-18(20(23)11-15)17-10-16-8-9-24-22(16)25-12-17/h2-12,14,26-27H,13H2,1H3,(H,24,25)/t14-/m0/s1.
What are the key properties of 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide?
2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide has a molecular weight of 425.49 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 90313767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).