N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]pyridine-3-sulfonamide

C22H23ClN6O2S — CID 87191272

IUPACN-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]pyridine-3-sulfonamide
SMILESCC(C)(CNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)CNS(=O)(=O)c1cccnc1
InChIInChI=1S/C22H23ClN6O2S/c1-22(2,14-28-32(30,31)16-5-3-7-24-11-16)13-27-20-10-15(9-19(23)29-20)18-12-26-21-17(18)6-4-8-25-21/h3-12,28H,13-14H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyMTIMIIWARLWTBK-UHFFFAOYSA-N
MW470.99 g/mol
LogP4.09
Rot. Bonds8

About N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]pyridine-3-sulfonamide

N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]pyridine-3-sulfonamide (PubChem CID 87191272) has the molecular formula C22H23ClN6O2S and a molecular weight of 470.99 g/mol. Its IUPAC name is N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]pyridine-3-sulfonamide
PubChem CID87191272
Molecular FormulaC22H23ClN6O2S
Molecular Weight470.99 g/mol
Exact Mass470.13
IUPAC NameN-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]pyridine-3-sulfonamide
SMILESCC(C)(CNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)CNS(=O)(=O)c1cccnc1
InChIInChI=1S/C22H23ClN6O2S/c1-22(2,14-28-32(30,31)16-5-3-7-24-11-16)13-27-20-10-15(9-19(23)29-20)18-12-26-21-17(18)6-4-8-25-21/h3-12,28H,13-14H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyMTIMIIWARLWTBK-UHFFFAOYSA-N
XLogP4.09
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]pyridine-3-sulfonamide 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-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]pyridine-3-sulfonamide?
The IUPAC name of N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]pyridine-3-sulfonamide (CID 87191272) is N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]pyridine-3-sulfonamide is CC(C)(CNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)CNS(=O)(=O)c1cccnc1.
What is the InChIKey of N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]pyridine-3-sulfonamide?
The InChIKey is MTIMIIWARLWTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2S/c1-22(2,14-28-32(30,31)16-5-3-7-24-11-16)13-27-20-10-15(9-19(23)29-20)18-12-26-21-17(18)6-4-8-25-21/h3-12,28H,13-14H2,1-2H3,(H,25,26)(H,27,29).
What are the key properties of N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]pyridine-3-sulfonamide?
N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]pyridine-3-sulfonamide has a molecular weight of 470.99 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]pyridine-3-sulfonamide is sourced from PubChem (CID 87191272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).