methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate

C20H21NO8S — CID 18283982

IUPACmethyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H21NO8S/c1-26-20(23)15-5-3-14(4-6-15)13-29-19(22)12-21-30(24,25)16-7-8-17-18(11-16)28-10-2-9-27-17/h3-8,11,21H,2,9-10,12-13H2,1H3
InChIKeyNOKVVDOARNFQLS-UHFFFAOYSA-N
MW435.45 g/mol
LogP1.66
Rot. Bonds7

About methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate

methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate (PubChem CID 18283982) has the molecular formula C20H21NO8S and a molecular weight of 435.45 g/mol. Its IUPAC name is methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate
PubChem CID18283982
Molecular FormulaC20H21NO8S
Molecular Weight435.45 g/mol
Exact Mass435.10
IUPAC Namemethyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H21NO8S/c1-26-20(23)15-5-3-14(4-6-15)13-29-19(22)12-21-30(24,25)16-7-8-17-18(11-16)28-10-2-9-27-17/h3-8,11,21H,2,9-10,12-13H2,1H3
InChIKeyNOKVVDOARNFQLS-UHFFFAOYSA-N
XLogP1.66
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate with MolForge

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55402184
(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 32904300
(4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 7803568
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55391989
benzyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451662
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55312165
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 18268679
1,3-benzoxazol-2-ylmethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 39813555
methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate
CID 35521425
methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate
CID 112999981
2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 41349157

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate (CID 18283982) is methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate?
The InChIKey is NOKVVDOARNFQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO8S/c1-26-20(23)15-5-3-14(4-6-15)13-29-19(22)12-21-30(24,25)16-7-8-17-18(11-16)28-10-2-9-27-17/h3-8,11,21H,2,9-10,12-13H2,1H3.
What are the key properties of methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate?
methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate has a molecular weight of 435.45 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate is sourced from PubChem (CID 18283982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).