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

C21H19FN4O3S — CID 90313044

IUPAC2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
SMILESC[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1
InChIInChI=1S/C21H19FN4O3S/c1-13(12-27)26-30(28,29)20-5-3-2-4-15(20)14-6-7-16(17(22)10-14)19-11-24-21-18(25-19)8-9-23-21/h2-11,13,26-27H,12H2,1H3,(H,23,24)/t13-/m1/s1
InChIKeyQGKLTCPNFXIRRO-CYBMUJFWSA-N
MW426.47 g/mol
LogP3.09
Rot. Bonds6

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

2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide (PubChem CID 90313044) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
PubChem CID90313044
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
SMILESC[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1
InChIInChI=1S/C21H19FN4O3S/c1-13(12-27)26-30(28,29)20-5-3-2-4-15(20)14-6-7-16(17(22)10-14)19-11-24-21-18(25-19)8-9-23-21/h2-11,13,26-27H,12H2,1H3,(H,23,24)/t13-/m1/s1
InChIKeyQGKLTCPNFXIRRO-CYBMUJFWSA-N
XLogP3.09
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide?
The IUPAC name of 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide (CID 90313044) is 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide is C[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide?
The InChIKey is QGKLTCPNFXIRRO-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-13(12-27)26-30(28,29)20-5-3-2-4-15(20)14-6-7-16(17(22)10-14)19-11-24-21-18(25-19)8-9-23-21/h2-11,13,26-27H,12H2,1H3,(H,23,24)/t13-/m1/s1.
What are the key properties of 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide?
2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide has a molecular weight of 426.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 90313044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).