N-[2-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]ethyl]butane-1-sulfonamide

C30H39N3O5S — CID 10166259

About N-[2-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]ethyl]butane-1-sulfonamide

N-[2-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]ethyl]butane-1-sulfonamide (PubChem CID 10166259) has the molecular formula C30H39N3O5S and a molecular weight of 553.73 g/mol. Its IUPAC name is N-[2-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]ethyl]butane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]ethyl]butane-1-sulfonamide
• PubChem CID: 10166259
• Molecular Formula: C30H39N3O5S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.26
• IUPAC Name: N-[2-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]ethyl]butane-1-sulfonamide
• SMILES: CCCCS(=O)(=O)NCCOc1ccc(N(Cc2cccnc2)c2ccc(OC)c(OC3CCCC3)c2)cc1
• InChI: InChI=1S/C30H39N3O5S/c1-3-4-20-39(34,35)32-18-19-37-27-14-11-25(12-15-27)33(23-24-8-7-17-31-22-24)26-13-16-29(36-2)30(21-26)38-28-9-5-6-10-28/h7-8,11-17,21-22,28,32H,3-6,9-10,18-20,23H2,1-2H3
• InChIKey: MCUUIKWXFLATEL-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]ethyl]butane-1-sulfonamide?

The IUPAC name of N-[2-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]ethyl]butane-1-sulfonamide (CID 10166259) is N-[2-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]ethyl]butane-1-sulfonamide.

What is the SMILES notation for N-[2-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]ethyl]butane-1-sulfonamide?

The canonical SMILES for N-[2-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]ethyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCCOc1ccc(N(Cc2cccnc2)c2ccc(OC)c(OC3CCCC3)c2)cc1.

What is the InChIKey of N-[2-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]ethyl]butane-1-sulfonamide?

The InChIKey is MCUUIKWXFLATEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5S/c1-3-4-20-39(34,35)32-18-19-37-27-14-11-25(12-15-27)33(23-24-8-7-17-31-22-24)26-13-16-29(36-2)30(21-26)38-28-9-5-6-10-28/h7-8,11-17,21-22,28,32H,3-6,9-10,18-20,23H2,1-2H3.

What are the key properties of N-[2-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]ethyl]butane-1-sulfonamide?

N-[2-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]ethyl]butane-1-sulfonamide has a molecular weight of 553.73 g/mol, XLogP of 5.85, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]ethyl]butane-1-sulfonamide is sourced from PubChem (CID 10166259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).