4-butoxy-N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]benzenesulfonamide

C24H21F2N3O4S — CID 58087060

IUPAC4-butoxy-N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)cc1
InChIInChI=1S/C24H21F2N3O4S/c1-2-3-13-33-15-6-8-16(9-7-15)34(31,32)29-20-11-10-19(25)21(22(20)26)23(30)18-14-28-24-17(18)5-4-12-27-24/h4-12,14,29H,2-3,13H2,1H3,(H,27,28)
InChIKeyQGVRCVIZDLXMPO-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.05
Rot. Bonds9

About 4-butoxy-N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]benzenesulfonamide

4-butoxy-N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]benzenesulfonamide (PubChem CID 58087060) has the molecular formula C24H21F2N3O4S and a molecular weight of 485.51 g/mol. Its IUPAC name is 4-butoxy-N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]benzenesulfonamide
PubChem CID58087060
Molecular FormulaC24H21F2N3O4S
Molecular Weight485.51 g/mol
Exact Mass485.12
IUPAC Name4-butoxy-N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)cc1
InChIInChI=1S/C24H21F2N3O4S/c1-2-3-13-33-15-6-8-16(9-7-15)34(31,32)29-20-11-10-19(25)21(22(20)26)23(30)18-14-28-24-17(18)5-4-12-27-24/h4-12,14,29H,2-3,13H2,1H3,(H,27,28)
InChIKeyQGVRCVIZDLXMPO-UHFFFAOYSA-N
XLogP5.05
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-butoxy-N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-butoxy-N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]benzenesulfonamide (CID 58087060) is 4-butoxy-N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-butoxy-N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]benzenesulfonamide is CCCCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)cc1.
What is the InChIKey of 4-butoxy-N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is QGVRCVIZDLXMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O4S/c1-2-3-13-33-15-6-8-16(9-7-15)34(31,32)29-20-11-10-19(25)21(22(20)26)23(30)18-14-28-24-17(18)5-4-12-27-24/h4-12,14,29H,2-3,13H2,1H3,(H,27,28).
What are the key properties of 4-butoxy-N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]benzenesulfonamide?
4-butoxy-N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 485.51 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 58087060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).