methyl 4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C21H24N2O6S — CID 133239348

IUPACmethyl 4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)CCc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2O1
InChIInChI=1S/C21H24N2O6S/c1-22(2)30(26,27)16-11-8-15(9-12-16)10-13-20(24)23-14-19(21(25)28-3)29-18-7-5-4-6-17(18)23/h4-9,11-12,19H,10,13-14H2,1-3H3
InChIKeyIYGVIABCPXEVPD-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.84
Rot. Bonds6

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

methyl 4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 133239348) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl 4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID133239348
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Namemethyl 4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)CCc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2O1
InChIInChI=1S/C21H24N2O6S/c1-22(2)30(26,27)16-11-8-15(9-12-16)10-13-20(24)23-14-19(21(25)28-3)29-18-7-5-4-6-17(18)23/h4-9,11-12,19H,10,13-14H2,1-3H3
InChIKeyIYGVIABCPXEVPD-UHFFFAOYSA-N
XLogP1.84
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239350
methyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133239365
methyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133239012
methyl (2S)-4-[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100792424
N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239344
methyl 4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179720
methyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179730
methyl (2S)-4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100790925
methyl (2R)-4-[2-[methylsulfonyl(2-phenylethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100794847
methyl 4-[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133260991
methyl (2R)-4-[2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100792083
methyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179850

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl 4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 133239348) is methyl 4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl 4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl 4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)C1CN(C(=O)CCc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2O1.
What is the InChIKey of methyl 4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is IYGVIABCPXEVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-22(2)30(26,27)16-11-8-15(9-12-16)10-13-20(24)23-14-19(21(25)28-3)29-18-7-5-4-6-17(18)23/h4-9,11-12,19H,10,13-14H2,1-3H3.
What are the key properties of methyl 4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl 4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 133239348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).