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

C26H16ClF2N3O3S — CID 153288803

IUPACN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccccc2)c1F)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C26H16ClF2N3O3S/c27-17-8-6-15(7-9-17)16-12-19-20(14-31-26(19)30-13-16)25(33)23-21(28)10-11-22(24(23)29)32-36(34,35)18-4-2-1-3-5-18/h1-14,32H,(H,30,31)
InChIKeyRITQXDGVBQEJQA-UHFFFAOYSA-N
MW523.95 g/mol
LogP6.19
Rot. Bonds6

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

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide (PubChem CID 153288803) has the molecular formula C26H16ClF2N3O3S and a molecular weight of 523.95 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide
PubChem CID153288803
Molecular FormulaC26H16ClF2N3O3S
Molecular Weight523.95 g/mol
Exact Mass523.06
IUPAC NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccccc2)c1F)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C26H16ClF2N3O3S/c27-17-8-6-15(7-9-17)16-12-19-20(14-31-26(19)30-13-16)25(33)23-21(28)10-11-22(24(23)29)32-36(34,35)18-4-2-1-3-5-18/h1-14,32H,(H,30,31)
InChIKeyRITQXDGVBQEJQA-UHFFFAOYSA-N
XLogP6.19
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.95
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide?
The IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide (CID 153288803) is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2ccccc2)c1F)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12.
What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide?
The InChIKey is RITQXDGVBQEJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF2N3O3S/c27-17-8-6-15(7-9-17)16-12-19-20(14-31-26(19)30-13-16)25(33)23-21(28)10-11-22(24(23)29)32-36(34,35)18-4-2-1-3-5-18/h1-14,32H,(H,30,31).
What are the key properties of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide?
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide has a molecular weight of 523.95 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide is sourced from PubChem (CID 153288803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).