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

C23H13F3N4O4S — CID 58368936

IUPACN-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cnco3)cc12
InChIInChI=1S/C23H13F3N4O4S/c24-13-2-1-3-14(7-13)35(32,33)30-18-5-4-17(25)20(21(18)26)22(31)16-9-29-23-15(16)6-12(8-28-23)19-10-27-11-34-19/h1-11,30H,(H,28,29)
InChIKeyLPWGGXAECOPKLW-UHFFFAOYSA-N
MW498.44 g/mol
LogP4.67
Rot. Bonds6

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

N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (PubChem CID 58368936) has the molecular formula C23H13F3N4O4S and a molecular weight of 498.44 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
PubChem CID58368936
Molecular FormulaC23H13F3N4O4S
Molecular Weight498.44 g/mol
Exact Mass498.06
IUPAC NameN-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cnco3)cc12
InChIInChI=1S/C23H13F3N4O4S/c24-13-2-1-3-14(7-13)35(32,33)30-18-5-4-17(25)20(21(18)26)22(31)16-9-29-23-15(16)6-12(8-28-23)19-10-27-11-34-19/h1-11,30H,(H,28,29)
InChIKeyLPWGGXAECOPKLW-UHFFFAOYSA-N
XLogP4.67
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 49778969
CID 49778969
CID 49779043
CID 49779043
CID 49779044
CID 49779044
CID 49779045
CID 49779045
CID 49779312
CID 49779312
CID 49779913
CID 49779913
CID 49779973
CID 49779973
CID 89630043
CID 89630043
CID 135248855
CID 135248855
CID 16048802
CID 16048802
CID 16048803
CID 16048803
CID 16048873
CID 16048873

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (CID 58368936) is N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cnco3)cc12.
What is the InChIKey of N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is LPWGGXAECOPKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N4O4S/c24-13-2-1-3-14(7-13)35(32,33)30-18-5-4-17(25)20(21(18)26)22(31)16-9-29-23-15(16)6-12(8-28-23)19-10-27-11-34-19/h1-11,30H,(H,28,29).
What are the key properties of N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 498.44 g/mol, XLogP of 4.67, 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-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 58368936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).