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

C24H28N2O7S — CID 133163644

IUPACmethyl 4-[2-[4-(cyclohexylsulfamoyl)phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c2ccccc2O1
InChIInChI=1S/C24H28N2O7S/c1-31-24(28)22-15-26(20-9-5-6-10-21(20)33-22)23(27)16-32-18-11-13-19(14-12-18)34(29,30)25-17-7-3-2-4-8-17/h5-6,9-14,17,22,25H,2-4,7-8,15-16H2,1H3
InChIKeyIAFPOHCAWXDEIK-UHFFFAOYSA-N
MW488.56 g/mol
LogP2.64
Rot. Bonds7

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

methyl 4-[2-[4-(cyclohexylsulfamoyl)phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 133163644) has the molecular formula C24H28N2O7S and a molecular weight of 488.56 g/mol. Its IUPAC name is methyl 4-[2-[4-(cyclohexylsulfamoyl)phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[4-(cyclohexylsulfamoyl)phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID133163644
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Namemethyl 4-[2-[4-(cyclohexylsulfamoyl)phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c2ccccc2O1
InChIInChI=1S/C24H28N2O7S/c1-31-24(28)22-15-26(20-9-5-6-10-21(20)33-22)23(27)16-32-18-11-13-19(14-12-18)34(29,30)25-17-7-3-2-4-8-17/h5-6,9-14,17,22,25H,2-4,7-8,15-16H2,1H3
InChIKeyIAFPOHCAWXDEIK-UHFFFAOYSA-N
XLogP2.64
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159881
methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100797629
methyl 4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159320
methyl (2S)-4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100791016
methyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133239012
N-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159942
methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133163363
N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159968
(2R)-N-benzyl-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048071
N-cyclohexyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzenesulfonamide
CID 1084693
methyl (2S)-4-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94014506

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(cyclohexylsulfamoyl)phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl 4-[2-[4-(cyclohexylsulfamoyl)phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 133163644) is methyl 4-[2-[4-(cyclohexylsulfamoyl)phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[4-(cyclohexylsulfamoyl)phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl 4-[2-[4-(cyclohexylsulfamoyl)phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)C1CN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c2ccccc2O1.
What is the InChIKey of methyl 4-[2-[4-(cyclohexylsulfamoyl)phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is IAFPOHCAWXDEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O7S/c1-31-24(28)22-15-26(20-9-5-6-10-21(20)33-22)23(27)16-32-18-11-13-19(14-12-18)34(29,30)25-17-7-3-2-4-8-17/h5-6,9-14,17,22,25H,2-4,7-8,15-16H2,1H3.
What are the key properties of methyl 4-[2-[4-(cyclohexylsulfamoyl)phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl 4-[2-[4-(cyclohexylsulfamoyl)phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 488.56 g/mol, XLogP of 2.64, 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-(cyclohexylsulfamoyl)phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 133163644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).