methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C25H24N2O7S — CID 133159881

IUPACmethyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c2ccccc2O1
InChIInChI=1S/C25H24N2O7S/c1-17-7-9-18(10-8-17)26-35(30,31)20-13-11-19(12-14-20)33-16-24(28)27-15-23(25(29)32-2)34-22-6-4-3-5-21(22)27/h3-14,23,26H,15-16H2,1-2H3
InChIKeyKEHFYMACJFZIIV-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.14
Rot. Bonds7

About methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 133159881) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID133159881
Molecular FormulaC25H24N2O7S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Namemethyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c2ccccc2O1
InChIInChI=1S/C25H24N2O7S/c1-17-7-9-18(10-8-17)26-35(30,31)20-13-11-19(12-14-20)33-16-24(28)27-15-23(25(29)32-2)34-22-6-4-3-5-21(22)27/h3-14,23,26H,15-16H2,1-2H3
InChIKeyKEHFYMACJFZIIV-UHFFFAOYSA-N
XLogP3.14
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159942
N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159968
N-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239004
methyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133239012
methyl 4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159320
methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100797629
N-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159964
methyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125049670
methyl (2R)-4-[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100793706
methyl (2R)-4-[2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100792083

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 133159881) is methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)C1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c2ccccc2O1.
What is the InChIKey of methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is KEHFYMACJFZIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-17-7-9-18(10-8-17)26-35(30,31)20-13-11-19(12-14-20)33-16-24(28)27-15-23(25(29)32-2)34-22-6-4-3-5-21(22)27/h3-14,23,26H,15-16H2,1-2H3.
What are the key properties of methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 496.54 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 133159881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).