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

C22H13F2N3O4S2 — CID 58230721

IUPACN-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-5-(furan-2-yl)thiophene-2-sulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(-c3ccco3)s2)c1F)c1c[nH]c2ncccc12
InChIInChI=1S/C22H13F2N3O4S2/c23-14-5-6-15(27-33(29,30)18-8-7-17(32-18)16-4-2-10-31-16)20(24)19(14)21(28)13-11-26-22-12(13)3-1-9-25-22/h1-11,27H,(H,25,26)
InChIKeyUJOVZGOMBOOVTA-UHFFFAOYSA-N
MW485.49 g/mol
LogP5.19
Rot. Bonds6

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

N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-5-(furan-2-yl)thiophene-2-sulfonamide (PubChem CID 58230721) has the molecular formula C22H13F2N3O4S2 and a molecular weight of 485.49 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-5-(furan-2-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-5-(furan-2-yl)thiophene-2-sulfonamide
PubChem CID58230721
Molecular FormulaC22H13F2N3O4S2
Molecular Weight485.49 g/mol
Exact Mass485.03
IUPAC NameN-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-5-(furan-2-yl)thiophene-2-sulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(-c3ccco3)s2)c1F)c1c[nH]c2ncccc12
InChIInChI=1S/C22H13F2N3O4S2/c23-14-5-6-15(27-33(29,30)18-8-7-17(32-18)16-4-2-10-31-16)20(24)19(14)21(28)13-11-26-22-12(13)3-1-9-25-22/h1-11,27H,(H,25,26)
InChIKeyUJOVZGOMBOOVTA-UHFFFAOYSA-N
XLogP5.19
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 55.19
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]-5-(furan-2-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-5-(furan-2-yl)thiophene-2-sulfonamide (CID 58230721) is N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-5-(furan-2-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-5-(furan-2-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-5-(furan-2-yl)thiophene-2-sulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(-c3ccco3)s2)c1F)c1c[nH]c2ncccc12.
What is the InChIKey of N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-5-(furan-2-yl)thiophene-2-sulfonamide?
The InChIKey is UJOVZGOMBOOVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2N3O4S2/c23-14-5-6-15(27-33(29,30)18-8-7-17(32-18)16-4-2-10-31-16)20(24)19(14)21(28)13-11-26-22-12(13)3-1-9-25-22/h1-11,27H,(H,25,26).
What are the key properties of N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-5-(furan-2-yl)thiophene-2-sulfonamide?
N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-5-(furan-2-yl)thiophene-2-sulfonamide has a molecular weight of 485.49 g/mol, XLogP of 5.19, 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]-5-(furan-2-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 58230721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).