2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate

C19H20ClNO7S — CID 41349157

IUPAC2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
SMILESO=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)OCCOc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO7S/c20-14-2-4-15(5-3-14)25-10-11-28-19(22)13-21-29(23,24)16-6-7-17-18(12-16)27-9-1-8-26-17/h2-7,12,21H,1,8-11,13H2
InChIKeyHJLOQWFBAKZQEO-UHFFFAOYSA-N
MW441.89 g/mol
LogP2.40
Rot. Bonds8

About 2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate

2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate (PubChem CID 41349157) has the molecular formula C19H20ClNO7S and a molecular weight of 441.89 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
PubChem CID41349157
Molecular FormulaC19H20ClNO7S
Molecular Weight441.89 g/mol
Exact Mass441.06
IUPAC Name2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
SMILESO=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)OCCOc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO7S/c20-14-2-4-15(5-3-14)25-10-11-28-19(22)13-21-29(23,24)16-6-7-17-18(12-16)27-9-1-8-26-17/h2-7,12,21H,1,8-11,13H2
InChIKeyHJLOQWFBAKZQEO-UHFFFAOYSA-N
XLogP2.40
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55391989
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 41349723
2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55322667
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 18268679
methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate
CID 18283982
N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55840894
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55356358
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenoxy]acetamide
CID 25334983
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 29433378
1,3-benzoxazol-2-ylmethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 39813555

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate (CID 41349157) is 2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate is O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)OCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The InChIKey is HJLOQWFBAKZQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO7S/c20-14-2-4-15(5-3-14)25-10-11-28-19(22)13-21-29(23,24)16-6-7-17-18(12-16)27-9-1-8-26-17/h2-7,12,21H,1,8-11,13H2.
What are the key properties of 2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate has a molecular weight of 441.89 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate is sourced from PubChem (CID 41349157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).