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

C23H19FN4O3S — CID 90312617

IUPAC2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide
SMILESO=C1NCC[C@@H]1NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1
InChIInChI=1S/C23H19FN4O3S/c24-19-12-14(5-6-17(19)16-11-15-7-9-25-22(15)27-13-16)18-3-1-2-4-21(18)32(30,31)28-20-8-10-26-23(20)29/h1-7,9,11-13,20,28H,8,10H2,(H,25,27)(H,26,29)/t20-/m0/s1
InChIKeyKTUGOABGJFTZPG-FQEVSTJZSA-N
MW450.50 g/mol
LogP3.20
Rot. Bonds5

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

2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide (PubChem CID 90312617) has the molecular formula C23H19FN4O3S and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide
PubChem CID90312617
Molecular FormulaC23H19FN4O3S
Molecular Weight450.50 g/mol
Exact Mass450.12
IUPAC Name2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide
SMILESO=C1NCC[C@@H]1NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1
InChIInChI=1S/C23H19FN4O3S/c24-19-12-14(5-6-17(19)16-11-15-7-9-25-22(15)27-13-16)18-3-1-2-4-21(18)32(30,31)28-20-8-10-26-23(20)29/h1-7,9,11-13,20,28H,8,10H2,(H,25,27)(H,26,29)/t20-/m0/s1
InChIKeyKTUGOABGJFTZPG-FQEVSTJZSA-N
XLogP3.20
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.20
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-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide (CID 90312617) is 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide is O=C1NCC[C@@H]1NS(=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-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is KTUGOABGJFTZPG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19FN4O3S/c24-19-12-14(5-6-17(19)16-11-15-7-9-25-22(15)27-13-16)18-3-1-2-4-21(18)32(30,31)28-20-8-10-26-23(20)29/h1-7,9,11-13,20,28H,8,10H2,(H,25,27)(H,26,29)/t20-/m0/s1.
What are the key properties of 2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide?
2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 450.50 g/mol, XLogP of 3.20, 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-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 90312617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).