2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbenzenesulfonamide

C21H18FN3O3S — CID 90314958

IUPAC2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]cc(CO)c3c2)c(F)c1
InChIInChI=1S/C21H18FN3O3S/c1-23-29(27,28)20-5-3-2-4-17(20)13-6-7-16(19(22)9-13)14-8-18-15(12-26)11-25-21(18)24-10-14/h2-11,23,26H,12H2,1H3,(H,24,25)
InChIKeySNCJHHYUHUNJNE-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.44
Rot. Bonds5

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

2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbenzenesulfonamide (PubChem CID 90314958) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbenzenesulfonamide
PubChem CID90314958
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]cc(CO)c3c2)c(F)c1
InChIInChI=1S/C21H18FN3O3S/c1-23-29(27,28)20-5-3-2-4-17(20)13-6-7-16(19(22)9-13)14-8-18-15(12-26)11-25-21(18)24-10-14/h2-11,23,26H,12H2,1H3,(H,24,25)
InChIKeySNCJHHYUHUNJNE-UHFFFAOYSA-N
XLogP3.44
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.44
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-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbenzenesulfonamide (CID 90314958) is 2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]cc(CO)c3c2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbenzenesulfonamide?
The InChIKey is SNCJHHYUHUNJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-23-29(27,28)20-5-3-2-4-17(20)13-6-7-16(19(22)9-13)14-8-18-15(12-26)11-25-21(18)24-10-14/h2-11,23,26H,12H2,1H3,(H,24,25).
What are the key properties of 2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbenzenesulfonamide?
2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbenzenesulfonamide has a molecular weight of 411.46 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 90314958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).