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

C22H16ClF2N3O3S — CID 70214685

IUPACN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C22H16ClF2N3O3S/c1-2-32(30,31)28-18-8-7-17(24)19(20(18)25)21(29)16-11-27-22-15(16)9-13(10-26-22)12-3-5-14(23)6-4-12/h3-11,28H,2H2,1H3,(H,26,27)
InChIKeyLRBPTPAARHDBCC-UHFFFAOYSA-N
MW475.90 g/mol
LogP5.15
Rot. Bonds6

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

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide (PubChem CID 70214685) has the molecular formula C22H16ClF2N3O3S and a molecular weight of 475.90 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide
PubChem CID70214685
Molecular FormulaC22H16ClF2N3O3S
Molecular Weight475.90 g/mol
Exact Mass475.06
IUPAC NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C22H16ClF2N3O3S/c1-2-32(30,31)28-18-8-7-17(24)19(20(18)25)21(29)16-11-27-22-15(16)9-13(10-26-22)12-3-5-14(23)6-4-12/h3-11,28H,2H2,1H3,(H,26,27)
InChIKeyLRBPTPAARHDBCC-UHFFFAOYSA-N
XLogP5.15
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.90
LogP ≤ 55.15
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]ethanesulfonamide?
The IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide (CID 70214685) is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide?
The InChIKey is LRBPTPAARHDBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O3S/c1-2-32(30,31)28-18-8-7-17(24)19(20(18)25)21(29)16-11-27-22-15(16)9-13(10-26-22)12-3-5-14(23)6-4-12/h3-11,28H,2H2,1H3,(H,26,27).
What are the key properties of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide?
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide has a molecular weight of 475.90 g/mol, XLogP of 5.15, 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]ethanesulfonamide is sourced from PubChem (CID 70214685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).