N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide

C21H13F4N3O4S — CID 59569608

IUPACN-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide
SMILESCOc1ccnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c12
InChIInChI=1S/C21H13F4N3O4S/c1-32-15-7-8-26-21-16(15)10(9-27-21)19(29)17-11(22)5-6-14(18(17)25)28-33(30,31)20-12(23)3-2-4-13(20)24/h2-9,28H,1H3,(H,26,27)
InChIKeyGVTHJUGFVUSNNB-UHFFFAOYSA-N
MW479.41 g/mol
LogP4.16
Rot. Bonds6

About N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide

N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 59569608) has the molecular formula C21H13F4N3O4S and a molecular weight of 479.41 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide
PubChem CID59569608
Molecular FormulaC21H13F4N3O4S
Molecular Weight479.41 g/mol
Exact Mass479.06
IUPAC NameN-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide
SMILESCOc1ccnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c12
InChIInChI=1S/C21H13F4N3O4S/c1-32-15-7-8-26-21-16(15)10(9-27-21)19(29)17-11(22)5-6-14(18(17)25)28-33(30,31)20-12(23)3-2-4-13(20)24/h2-9,28H,1H3,(H,26,27)
InChIKeyGVTHJUGFVUSNNB-UHFFFAOYSA-N
XLogP4.16
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide (CID 59569608) is N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide is COc1ccnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c12.
What is the InChIKey of N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is GVTHJUGFVUSNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3O4S/c1-32-15-7-8-26-21-16(15)10(9-27-21)19(29)17-11(22)5-6-14(18(17)25)28-33(30,31)20-12(23)3-2-4-13(20)24/h2-9,28H,1H3,(H,26,27).
What are the key properties of N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide?
N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 479.41 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 59569608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).