methyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C21H24N2O7S — CID 133239012

IUPACmethyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)COc2ccc(S(=O)(=O)N(C)C)cc2C)c2ccccc2O1
InChIInChI=1S/C21H24N2O7S/c1-14-11-15(31(26,27)22(2)3)9-10-17(14)29-13-20(24)23-12-19(21(25)28-4)30-18-8-6-5-7-16(18)23/h5-11,19H,12-13H2,1-4H3
InChIKeyPULISPJYJHSJGL-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.59
Rot. Bonds6

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

methyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 133239012) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is methyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID133239012
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Namemethyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)COc2ccc(S(=O)(=O)N(C)C)cc2C)c2ccccc2O1
InChIInChI=1S/C21H24N2O7S/c1-14-11-15(31(26,27)22(2)3)9-10-17(14)29-13-20(24)23-12-19(21(25)28-4)30-18-8-6-5-7-16(18)23/h5-11,19H,12-13H2,1-4H3
InChIKeyPULISPJYJHSJGL-UHFFFAOYSA-N
XLogP1.59
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159296
methyl (2R)-4-[2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100796491
methyl 4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133239348
(2S)-4-[2-(2,4-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 37009551
methyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125050736
methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159376
(2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100797262
methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159881
methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159916
methyl 4-[2-[4-(cyclohexylsulfamoyl)phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133163644
N,N,3-trimethyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzenesulfonamide
CID 133239000
methyl (2S)-4-[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100792424

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 133239012) is methyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)C1CN(C(=O)COc2ccc(S(=O)(=O)N(C)C)cc2C)c2ccccc2O1.
What is the InChIKey of methyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is PULISPJYJHSJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-14-11-15(31(26,27)22(2)3)9-10-17(14)29-13-20(24)23-12-19(21(25)28-4)30-18-8-6-5-7-16(18)23/h5-11,19H,12-13H2,1-4H3.
What are the key properties of methyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 448.50 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 133239012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).