N-tert-butyl-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide

C23H22FN3O2S — CID 90313234

IUPACN-tert-butyl-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1
InChIInChI=1S/C23H22FN3O2S/c1-23(2,3)27-30(28,29)21-7-5-4-6-19(21)15-8-9-18(20(24)13-15)17-12-16-10-11-25-22(16)26-14-17/h4-14,27H,1-3H3,(H,25,26)
InChIKeyUKNFDQATGIOBGI-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.11
Rot. Bonds4

About N-tert-butyl-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide

N-tert-butyl-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide (PubChem CID 90313234) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is N-tert-butyl-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide
PubChem CID90313234
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC NameN-tert-butyl-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1
InChIInChI=1S/C23H22FN3O2S/c1-23(2,3)27-30(28,29)21-7-5-4-6-19(21)15-8-9-18(20(24)13-15)17-12-16-10-11-25-22(16)26-14-17/h4-14,27H,1-3H3,(H,25,26)
InChIKeyUKNFDQATGIOBGI-UHFFFAOYSA-N
XLogP5.11
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-tert-butyl-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)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 N-tert-butyl-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide (CID 90313234) is N-tert-butyl-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1.
What is the InChIKey of N-tert-butyl-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide?
The InChIKey is UKNFDQATGIOBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c1-23(2,3)27-30(28,29)21-7-5-4-6-19(21)15-8-9-18(20(24)13-15)17-12-16-10-11-25-22(16)26-14-17/h4-14,27H,1-3H3,(H,25,26).
What are the key properties of N-tert-butyl-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide?
N-tert-butyl-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide has a molecular weight of 423.51 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90313234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).