1-[4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorophenyl]-2-morpholin-4-ylsulfonylethanone

C25H31ClFNO5S — CID 147172596

IUPAC1-[4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorophenyl]-2-morpholin-4-ylsulfonylethanone
SMILESO=C(CS(=O)(=O)N1CCOCC1)c1cc(C2CC2)c(OC2C3CC4CC2CC(Cl)(C4)C3)cc1F
InChIInChI=1S/C25H31ClFNO5S/c26-25-11-15-7-17(12-25)24(18(8-15)13-25)33-23-10-21(27)20(9-19(23)16-1-2-16)22(29)14-34(30,31)28-3-5-32-6-4-28/h9-10,15-18,24H,1-8,11-14H2
InChIKeyBXZWREWKRKDEIC-UHFFFAOYSA-N
MW512.04 g/mol
LogP4.11
Rot. Bonds7

About 1-[4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorophenyl]-2-morpholin-4-ylsulfonylethanone

1-[4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorophenyl]-2-morpholin-4-ylsulfonylethanone (PubChem CID 147172596) has the molecular formula C25H31ClFNO5S and a molecular weight of 512.04 g/mol. Its IUPAC name is 1-[4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorophenyl]-2-morpholin-4-ylsulfonylethanone.

Molecular Properties

Compound Name1-[4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorophenyl]-2-morpholin-4-ylsulfonylethanone
PubChem CID147172596
Molecular FormulaC25H31ClFNO5S
Molecular Weight512.04 g/mol
Exact Mass511.16
IUPAC Name1-[4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorophenyl]-2-morpholin-4-ylsulfonylethanone
SMILESO=C(CS(=O)(=O)N1CCOCC1)c1cc(C2CC2)c(OC2C3CC4CC2CC(Cl)(C4)C3)cc1F
InChIInChI=1S/C25H31ClFNO5S/c26-25-11-15-7-17(12-25)24(18(8-15)13-25)33-23-10-21(27)20(9-19(23)16-1-2-16)22(29)14-34(30,31)28-3-5-32-6-4-28/h9-10,15-18,24H,1-8,11-14H2
InChIKeyBXZWREWKRKDEIC-UHFFFAOYSA-N
XLogP4.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.04
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorophenyl]-2-morpholin-4-ylsulfonylethanone?
The IUPAC name of 1-[4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorophenyl]-2-morpholin-4-ylsulfonylethanone (CID 147172596) is 1-[4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorophenyl]-2-morpholin-4-ylsulfonylethanone.
What is the SMILES notation for 1-[4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorophenyl]-2-morpholin-4-ylsulfonylethanone?
The canonical SMILES for 1-[4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorophenyl]-2-morpholin-4-ylsulfonylethanone is O=C(CS(=O)(=O)N1CCOCC1)c1cc(C2CC2)c(OC2C3CC4CC2CC(Cl)(C4)C3)cc1F.
What is the InChIKey of 1-[4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorophenyl]-2-morpholin-4-ylsulfonylethanone?
The InChIKey is BXZWREWKRKDEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFNO5S/c26-25-11-15-7-17(12-25)24(18(8-15)13-25)33-23-10-21(27)20(9-19(23)16-1-2-16)22(29)14-34(30,31)28-3-5-32-6-4-28/h9-10,15-18,24H,1-8,11-14H2.
What are the key properties of 1-[4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorophenyl]-2-morpholin-4-ylsulfonylethanone?
1-[4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorophenyl]-2-morpholin-4-ylsulfonylethanone has a molecular weight of 512.04 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorophenyl]-2-morpholin-4-ylsulfonylethanone is sourced from PubChem (CID 147172596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).