N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide

C23H14F2N4O4S — CID 58087037

IUPACN-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(-c3cnco3)cc2)c1F)c1c[nH]c2ncccc12
InChIInChI=1S/C23H14F2N4O4S/c24-17-7-8-18(21(25)20(17)22(30)16-10-28-23-15(16)2-1-9-27-23)29-34(31,32)14-5-3-13(4-6-14)19-11-26-12-33-19/h1-12,29H,(H,27,28)
InChIKeyLBMAAQJSJWKPQJ-UHFFFAOYSA-N
MW480.45 g/mol
LogP4.53
Rot. Bonds6

About N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide

N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide (PubChem CID 58087037) has the molecular formula C23H14F2N4O4S and a molecular weight of 480.45 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide
PubChem CID58087037
Molecular FormulaC23H14F2N4O4S
Molecular Weight480.45 g/mol
Exact Mass480.07
IUPAC NameN-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(-c3cnco3)cc2)c1F)c1c[nH]c2ncccc12
InChIInChI=1S/C23H14F2N4O4S/c24-17-7-8-18(21(25)20(17)22(30)16-10-28-23-15(16)2-1-9-27-23)29-34(31,32)14-5-3-13(4-6-14)19-11-26-12-33-19/h1-12,29H,(H,27,28)
InChIKeyLBMAAQJSJWKPQJ-UHFFFAOYSA-N
XLogP4.53
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide (CID 58087037) is N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(-c3cnco3)cc2)c1F)c1c[nH]c2ncccc12.
What is the InChIKey of N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide?
The InChIKey is LBMAAQJSJWKPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2N4O4S/c24-17-7-8-18(21(25)20(17)22(30)16-10-28-23-15(16)2-1-9-27-23)29-34(31,32)14-5-3-13(4-6-14)19-11-26-12-33-19/h1-12,29H,(H,27,28).
What are the key properties of N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide?
N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide has a molecular weight of 480.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 58087037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).