N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

C20H10ClF4N3O3S — CID 59569625

IUPACN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C20H10ClF4N3O3S/c21-9-5-11-12(8-27-20(11)26-7-9)19(29)17-14(24)3-4-15(18(17)25)28-32(30,31)16-6-10(22)1-2-13(16)23/h1-8,28H,(H,26,27)
InChIKeyQNOHLXTXYALHSG-UHFFFAOYSA-N
MW483.83 g/mol
LogP4.80
Rot. Bonds5

About N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 59569625) has the molecular formula C20H10ClF4N3O3S and a molecular weight of 483.83 g/mol. Its IUPAC name is N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
PubChem CID59569625
Molecular FormulaC20H10ClF4N3O3S
Molecular Weight483.83 g/mol
Exact Mass483.01
IUPAC NameN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C20H10ClF4N3O3S/c21-9-5-11-12(8-27-20(11)26-7-9)19(29)17-14(24)3-4-15(18(17)25)28-32(30,31)16-6-10(22)1-2-13(16)23/h1-8,28H,(H,26,27)
InChIKeyQNOHLXTXYALHSG-UHFFFAOYSA-N
XLogP4.80
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.83
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (CID 59569625) is N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is QNOHLXTXYALHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF4N3O3S/c21-9-5-11-12(8-27-20(11)26-7-9)19(29)17-14(24)3-4-15(18(17)25)28-32(30,31)16-6-10(22)1-2-13(16)23/h1-8,28H,(H,26,27).
What are the key properties of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 483.83 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 59569625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).