N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide

C26H27ClN4O3S — CID 89004946

About N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide

N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide (PubChem CID 89004946) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide
• PubChem CID: 89004946
• Molecular Formula: C26H27ClN4O3S
• Molecular Weight: 511.05 g/mol
• Exact Mass: 510.15
• IUPAC Name: N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(-c2c(N)c3ccc(Oc4cccnc4Cl)cc3n2C2CCC2)cc1
• InChI: InChI=1S/C26H27ClN4O3S/c1-2-15-35(32,33)30-18-10-8-17(9-11-18)25-24(28)21-13-12-20(34-23-7-4-14-29-26(23)27)16-22(21)31(25)19-5-3-6-19/h4,7-14,16,19,30H,2-3,5-6,15,28H2,1H3
• InChIKey: FEHBANLMZUAZPQ-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 99.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.05
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide?

The IUPAC name of N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide (CID 89004946) is N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide?

The canonical SMILES for N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(-c2c(N)c3ccc(Oc4cccnc4Cl)cc3n2C2CCC2)cc1.

What is the InChIKey of N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide?

The InChIKey is FEHBANLMZUAZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3S/c1-2-15-35(32,33)30-18-10-8-17(9-11-18)25-24(28)21-13-12-20(34-23-7-4-14-29-26(23)27)16-22(21)31(25)19-5-3-6-19/h4,7-14,16,19,30H,2-3,5-6,15,28H2,1H3.

What are the key properties of N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide?

N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide has a molecular weight of 511.05 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 89004946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).