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

C26H27NO6S — CID 56728596

IUPACethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1cccc(S(=O)(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C26H27NO6S/c1-2-31-26(28)21-10-6-11-22(17-21)34(29,30)27-23(16-19-8-4-3-5-9-19)20-12-13-24-25(18-20)33-15-7-14-32-24/h3-6,8-13,17-18,23,27H,2,7,14-16H2,1H3
InChIKeyJZTAUIILSSVHLC-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.29
Rot. Bonds8

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

ethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate (PubChem CID 56728596) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is ethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
PubChem CID56728596
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Nameethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1cccc(S(=O)(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C26H27NO6S/c1-2-31-26(28)21-10-6-11-22(17-21)34(29,30)27-23(16-19-8-4-3-5-9-19)20-12-13-24-25(18-20)33-15-7-14-32-24/h3-6,8-13,17-18,23,27H,2,7,14-16H2,1H3
InChIKeyJZTAUIILSSVHLC-UHFFFAOYSA-N
XLogP4.29
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[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
methyl 4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
CID 56728594
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2,4-dimethylbenzenesulfonamide
CID 56728502
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 34879550
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
5-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-methoxybenzenesulfonamide
CID 56728526
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide
CID 5214902
3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide
CID 9188984
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2363973
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 42909960

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate (CID 56728596) is ethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate is CCOC(=O)c1cccc(S(=O)(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of ethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate?
The InChIKey is JZTAUIILSSVHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-2-31-26(28)21-10-6-11-22(17-21)34(29,30)27-23(16-19-8-4-3-5-9-19)20-12-13-24-25(18-20)33-15-7-14-32-24/h3-6,8-13,17-18,23,27H,2,7,14-16H2,1H3.
What are the key properties of ethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate?
ethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate has a molecular weight of 481.57 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate is sourced from PubChem (CID 56728596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).