[[4-(2-oxo-2-phenylmethoxyethoxy)carbonylphenyl]methylamino]methyl sulfite

C18H18NO7S- — CID 174724898

IUPAC[[4-(2-oxo-2-phenylmethoxyethoxy)carbonylphenyl]methylamino]methyl sulfite
SMILESO=C(COC(=O)c1ccc(CNCOS(=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C18H19NO7S/c20-17(24-11-15-4-2-1-3-5-15)12-25-18(21)16-8-6-14(7-9-16)10-19-13-26-27(22)23/h1-9,19H,10-13H2,(H,22,23)/p-1
InChIKeyMFECPDOXLWTUIJ-UHFFFAOYSA-M
MW392.41 g/mol
LogP1.44
Rot. Bonds10

About [[4-(2-oxo-2-phenylmethoxyethoxy)carbonylphenyl]methylamino]methyl sulfite

[[4-(2-oxo-2-phenylmethoxyethoxy)carbonylphenyl]methylamino]methyl sulfite (PubChem CID 174724898) has the molecular formula C18H18NO7S- and a molecular weight of 392.41 g/mol. Its IUPAC name is [[4-(2-oxo-2-phenylmethoxyethoxy)carbonylphenyl]methylamino]methyl sulfite.

Molecular Properties

Compound Name[[4-(2-oxo-2-phenylmethoxyethoxy)carbonylphenyl]methylamino]methyl sulfite
PubChem CID174724898
Molecular FormulaC18H18NO7S-
Molecular Weight392.41 g/mol
Exact Mass392.08
IUPAC Name[[4-(2-oxo-2-phenylmethoxyethoxy)carbonylphenyl]methylamino]methyl sulfite
SMILESO=C(COC(=O)c1ccc(CNCOS(=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C18H19NO7S/c20-17(24-11-15-4-2-1-3-5-15)12-25-18(21)16-8-6-14(7-9-16)10-19-13-26-27(22)23/h1-9,19H,10-13H2,(H,22,23)/p-1
InChIKeyMFECPDOXLWTUIJ-UHFFFAOYSA-M
XLogP1.44
TPSA113.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[2-(sulfinatoamino)acetyl]oxymethylbenzene
CID 57164344
benzyl 4-[(pentylamino)methyl]benzoate
CID 167312129
benzyl benzoate
CID 2345
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-[(cyclopropylamino)methyl]benzoate
CID 138498071
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
[2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538376
benzyl 2-(2-hydroxyethylsulfinyl)acetate
CID 123117305
(2-oxo-2-phenylmethoxyethyl) 3-[(2-amino-2-oxoethyl)-(sulfinooxymethyl)amino]-4-methoxybenzoate
CID 174724914
benzyl 4-formamidobenzoate
CID 100979442
benzyl 4-bromobenzoate
CID 603177
benzyl 4-acetylbenzoate
CID 590101

Frequently Asked Questions

What is the IUPAC name of [[4-(2-oxo-2-phenylmethoxyethoxy)carbonylphenyl]methylamino]methyl sulfite?
The IUPAC name of [[4-(2-oxo-2-phenylmethoxyethoxy)carbonylphenyl]methylamino]methyl sulfite (CID 174724898) is [[4-(2-oxo-2-phenylmethoxyethoxy)carbonylphenyl]methylamino]methyl sulfite.
What is the SMILES notation for [[4-(2-oxo-2-phenylmethoxyethoxy)carbonylphenyl]methylamino]methyl sulfite?
The canonical SMILES for [[4-(2-oxo-2-phenylmethoxyethoxy)carbonylphenyl]methylamino]methyl sulfite is O=C(COC(=O)c1ccc(CNCOS(=O)[O-])cc1)OCc1ccccc1.
What is the InChIKey of [[4-(2-oxo-2-phenylmethoxyethoxy)carbonylphenyl]methylamino]methyl sulfite?
The InChIKey is MFECPDOXLWTUIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19NO7S/c20-17(24-11-15-4-2-1-3-5-15)12-25-18(21)16-8-6-14(7-9-16)10-19-13-26-27(22)23/h1-9,19H,10-13H2,(H,22,23)/p-1.
What are the key properties of [[4-(2-oxo-2-phenylmethoxyethoxy)carbonylphenyl]methylamino]methyl sulfite?
[[4-(2-oxo-2-phenylmethoxyethoxy)carbonylphenyl]methylamino]methyl sulfite has a molecular weight of 392.41 g/mol, XLogP of 1.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-oxo-2-phenylmethoxyethoxy)carbonylphenyl]methylamino]methyl sulfite is sourced from PubChem (CID 174724898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).