N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide

C24H21F2N3O5S — CID 58230722

IUPACN-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide
SMILESCOCCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C)cc4)c3F)c2c1
InChIInChI=1S/C24H21F2N3O5S/c1-14-3-5-16(6-4-14)35(31,32)29-20-8-7-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-15(12-27-24)34-10-9-33-2/h3-8,11-13,29H,9-10H2,1-2H3,(H,27,28)
InChIKeyJSKZDNYTBVOELD-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.21
Rot. Bonds9

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

N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 58230722) has the molecular formula C24H21F2N3O5S and a molecular weight of 501.51 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID58230722
Molecular FormulaC24H21F2N3O5S
Molecular Weight501.51 g/mol
Exact Mass501.12
IUPAC NameN-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide
SMILESCOCCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C)cc4)c3F)c2c1
InChIInChI=1S/C24H21F2N3O5S/c1-14-3-5-16(6-4-14)35(31,32)29-20-8-7-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-15(12-27-24)34-10-9-33-2/h3-8,11-13,29H,9-10H2,1-2H3,(H,27,28)
InChIKeyJSKZDNYTBVOELD-UHFFFAOYSA-N
XLogP4.21
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide (CID 58230722) is N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide is COCCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C)cc4)c3F)c2c1.
What is the InChIKey of N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is JSKZDNYTBVOELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O5S/c1-14-3-5-16(6-4-14)35(31,32)29-20-8-7-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-15(12-27-24)34-10-9-33-2/h3-8,11-13,29H,9-10H2,1-2H3,(H,27,28).
What are the key properties of N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide?
N-[2,4-difluoro-3-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 501.51 g/mol, XLogP of 4.21, 9 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-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 58230722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).