methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate

C25H25NO6S — CID 56728594

IUPACmethyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C25H25NO6S/c1-30-25(27)19-8-11-21(12-9-19)33(28,29)26-22(16-18-6-3-2-4-7-18)20-10-13-23-24(17-20)32-15-5-14-31-23/h2-4,6-13,17,22,26H,5,14-16H2,1H3
InChIKeyLJWNFODTXQPTGS-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.90
Rot. Bonds7

About methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate

methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate (PubChem CID 56728594) has the molecular formula C25H25NO6S and a molecular weight of 467.54 g/mol. Its IUPAC name is methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
PubChem CID56728594
Molecular FormulaC25H25NO6S
Molecular Weight467.54 g/mol
Exact Mass467.14
IUPAC Namemethyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C25H25NO6S/c1-30-25(27)19-8-11-21(12-9-19)33(28,29)26-22(16-18-6-3-2-4-7-18)20-10-13-23-24(17-20)32-15-5-14-31-23/h2-4,6-13,17,22,26H,5,14-16H2,1H3
InChIKeyLJWNFODTXQPTGS-UHFFFAOYSA-N
XLogP3.90
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate with MolForge

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide
CID 56728493
ethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
CID 56728596
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide
CID 56728502
5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide
CID 56728526
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide
CID 5214902
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 42909960
benzyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451662
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide
CID 56728576
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 55953201
methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate
CID 51335512
methyl 3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]sulfamoyl]benzoate
CID 94612899
methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate
CID 18283982

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate (CID 56728594) is methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate?
The InChIKey is LJWNFODTXQPTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6S/c1-30-25(27)19-8-11-21(12-9-19)33(28,29)26-22(16-18-6-3-2-4-7-18)20-10-13-23-24(17-20)32-15-5-14-31-23/h2-4,6-13,17,22,26H,5,14-16H2,1H3.
What are the key properties of methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate?
methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate has a molecular weight of 467.54 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate is sourced from PubChem (CID 56728594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).