methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate

C25H24N2O6S — CID 50843325

IUPACmethyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCOc2ccc(C(=O)NCc3ccccc3)cc2C1
InChIInChI=1S/C25H24N2O6S/c1-32-25(29)21-9-5-6-10-23(21)34(30,31)27-13-14-33-22-12-11-19(15-20(22)17-27)24(28)26-16-18-7-3-2-4-8-18/h2-12,15H,13-14,16-17H2,1H3,(H,26,28)
InChIKeyHMTMEIASCYYNAY-UHFFFAOYSA-N
MW480.54 g/mol
LogP2.99
Rot. Bonds6

About methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate

methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate (PubChem CID 50843325) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate
PubChem CID50843325
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Namemethyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCOc2ccc(C(=O)NCc3ccccc3)cc2C1
InChIInChI=1S/C25H24N2O6S/c1-32-25(29)21-9-5-6-10-23(21)34(30,31)27-13-14-33-22-12-11-19(15-20(22)17-27)24(28)26-16-18-7-3-2-4-8-18/h2-12,15H,13-14,16-17H2,1H3,(H,26,28)
InChIKeyHMTMEIASCYYNAY-UHFFFAOYSA-N
XLogP2.99
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate with MolForge

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Related Compounds

4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843297
N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50842437
N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 46397086
N-benzyl-4-(3-chloro-4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843096
N-benzyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843121
N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843380
4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843294
4-(3-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843221
N-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843118
4-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843271
4-benzyl-N-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843841
N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 122438127

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate?
The IUPAC name of methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate (CID 50843325) is methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCOc2ccc(C(=O)NCc3ccccc3)cc2C1.
What is the InChIKey of methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate?
The InChIKey is HMTMEIASCYYNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-32-25(29)21-9-5-6-10-23(21)34(30,31)27-13-14-33-22-12-11-19(15-20(22)17-27)24(28)26-16-18-7-3-2-4-8-18/h2-12,15H,13-14,16-17H2,1H3,(H,26,28).
What are the key properties of methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate?
methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate has a molecular weight of 480.54 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate is sourced from PubChem (CID 50843325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).