2-[5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]ethyl methanesulfonate

C22H23NO6S — CID 22274531

IUPAC2-[5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIInChI=1S/C22H23NO6S/c1-30(25,26)28-11-8-20-15-19-14-18(6-7-21(19)29-20)16-2-4-17(5-3-16)22(24)23-9-12-27-13-10-23/h2-7,14-15H,8-13H2,1H3
InChIKeyLPGAPKNRIOOLAW-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.09
Rot. Bonds6

About 2-[5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]ethyl methanesulfonate

2-[5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]ethyl methanesulfonate (PubChem CID 22274531) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-[5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]ethyl methanesulfonate
PubChem CID22274531
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Name2-[5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIInChI=1S/C22H23NO6S/c1-30(25,26)28-11-8-20-15-19-14-18(6-7-21(19)29-20)16-2-4-17(5-3-16)22(24)23-9-12-27-13-10-23/h2-7,14-15H,8-13H2,1H3
InChIKeyLPGAPKNRIOOLAW-UHFFFAOYSA-N
XLogP3.09
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(2-hydroxyethyl)-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone
CID 22274541
[4-[2-[2-(diethylamino)ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone
CID 10201388
[4-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone
CID 10048448
[4-[2-[2-[ethyl(propyl)amino]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone
CID 10136940
[6-[2-[2-(5-hydroxy-2,3-dihydropyrrol-1-yl)ethyl]-1-benzofuran-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone
CID 70142559
[4-(4-methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 3530238
[6-[2-[2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)ethyl]-1-benzofuran-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone
CID 67534144
[5-[2-[2-[(2S)-2-hydroxypyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-2-pyridinyl]-morpholin-4-ylmethanone
CID 10002279
morpholin-4-yl-[4-(4-octoxyphenyl)phenyl]methanone
CID 3399674
2-hydroxy-6-[4-(morpholine-4-carbonyl)phenyl]naphthalene-1-carbaldehyde
CID 59599773
ethane;(4-methylphenyl)-morpholin-4-ylmethanone;propane
CID 176553137
(4-chloro-3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 26583462

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]ethyl methanesulfonate?
The IUPAC name of 2-[5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]ethyl methanesulfonate (CID 22274531) is 2-[5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]ethyl methanesulfonate is CS(=O)(=O)OCCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1.
What is the InChIKey of 2-[5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]ethyl methanesulfonate?
The InChIKey is LPGAPKNRIOOLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-30(25,26)28-11-8-20-15-19-14-18(6-7-21(19)29-20)16-2-4-17(5-3-16)22(24)23-9-12-27-13-10-23/h2-7,14-15H,8-13H2,1H3.
What are the key properties of 2-[5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]ethyl methanesulfonate?
2-[5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]ethyl methanesulfonate has a molecular weight of 429.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]ethyl methanesulfonate is sourced from PubChem (CID 22274531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).