methyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C23H26N2O7S — CID 133239365

IUPACmethyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2O1
InChIInChI=1S/C23H26N2O7S/c1-30-23(27)21-16-25(19-4-2-3-5-20(19)32-21)22(26)11-8-17-6-9-18(10-7-17)33(28,29)24-12-14-31-15-13-24/h2-7,9-10,21H,8,11-16H2,1H3
InChIKeyNYEHMDXZWNLUOF-UHFFFAOYSA-N
MW474.54 g/mol
LogP1.61
Rot. Bonds6

About methyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 133239365) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is methyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID133239365
Molecular FormulaC23H26N2O7S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC Namemethyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2O1
InChIInChI=1S/C23H26N2O7S/c1-30-23(27)21-16-25(19-4-2-3-5-20(19)32-21)22(26)11-8-17-6-9-18(10-7-17)33(28,29)24-12-14-31-15-13-24/h2-7,9-10,21H,8,11-16H2,1H3
InChIKeyNYEHMDXZWNLUOF-UHFFFAOYSA-N
XLogP1.61
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate with MolForge

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Related Compounds

methyl 4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133239348
methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133163363
N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239344
4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239350
methyl (2R)-4-[2-[methylsulfonyl(2-phenylethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100794847
4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239372
methyl (2R)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100800661
methyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125049670
methyl 3-[benzyl-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]amino]propanoate
CID 55513242
methyl (2R)-4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125048331
methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100797551
methyl 4-[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179770

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 133239365) is methyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)C1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2O1.
What is the InChIKey of methyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is NYEHMDXZWNLUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S/c1-30-23(27)21-16-25(19-4-2-3-5-20(19)32-21)22(26)11-8-17-6-9-18(10-7-17)33(28,29)24-12-14-31-15-13-24/h2-7,9-10,21H,8,11-16H2,1H3.
What are the key properties of methyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 133239365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).