2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine

C28H31ClN2O5S — CID 129241949

About 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine

2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine (PubChem CID 129241949) has the molecular formula C28H31ClN2O5S and a molecular weight of 543.09 g/mol. Its IUPAC name is 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine.

Molecular Properties

• Compound Name: 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine
• PubChem CID: 129241949
• Molecular Formula: C28H31ClN2O5S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.16
• IUPAC Name: 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine
• SMILES: NCCOCCS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
• InChI: InChI=1S/C28H31ClN2O5S/c29-26-8-7-22(37(32,33)16-15-34-14-12-30)17-20(26)19-35-28(10-11-28)25-18-31-13-9-23(25)24-3-1-2-4-27(24)36-21-5-6-21/h1-4,7-9,13,17-18,21H,5-6,10-12,14-16,19,30H2
• InChIKey: AHYDKUVMEDAKSZ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 100.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	4.90
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 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine?

The IUPAC name of 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine (CID 129241949) is 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine.

What is the SMILES notation for 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine?

The canonical SMILES for 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine is NCCOCCS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.

What is the InChIKey of 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine?

The InChIKey is AHYDKUVMEDAKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O5S/c29-26-8-7-22(37(32,33)16-15-34-14-12-30)17-20(26)19-35-28(10-11-28)25-18-31-13-9-23(25)24-3-1-2-4-27(24)36-21-5-6-21/h1-4,7-9,13,17-18,21H,5-6,10-12,14-16,19,30H2.

What are the key properties of 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine?

2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine has a molecular weight of 543.09 g/mol, XLogP of 4.90, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylethoxy]ethanamine is sourced from PubChem (CID 129241949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).