[3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate

C23H28N2O8S — CID 55341158

IUPAC[3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
SMILESCCOC(=O)Nc1cccc(OC(=O)C(NS(=O)(=O)c2ccc3c(c2)OCCCO3)C(C)C)c1
InChIInChI=1S/C23H28N2O8S/c1-4-30-23(27)24-16-7-5-8-17(13-16)33-22(26)21(15(2)3)25-34(28,29)18-9-10-19-20(14-18)32-12-6-11-31-19/h5,7-10,13-15,21,25H,4,6,11-12H2,1-3H3,(H,24,27)
InChIKeyLBKWSXTYPQODHX-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.32
Rot. Bonds8

About [3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate

[3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate (PubChem CID 55341158) has the molecular formula C23H28N2O8S and a molecular weight of 492.55 g/mol. Its IUPAC name is [3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
PubChem CID55341158
Molecular FormulaC23H28N2O8S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Name[3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
SMILESCCOC(=O)Nc1cccc(OC(=O)C(NS(=O)(=O)c2ccc3c(c2)OCCCO3)C(C)C)c1
InChIInChI=1S/C23H28N2O8S/c1-4-30-23(27)24-16-7-5-8-17(13-16)33-22(26)21(15(2)3)25-34(28,29)18-9-10-19-20(14-18)32-12-6-11-31-19/h5,7-10,13-15,21,25H,4,6,11-12H2,1-3H3,(H,24,27)
InChIKeyLBKWSXTYPQODHX-UHFFFAOYSA-N
XLogP3.32
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 55615577
N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 55334987
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
[2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 2516642
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 41082773
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 3890124
(2S)-N-[4-(diethylamino)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 25393006
(2S)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462964
(2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462966
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(6-methyl-2-pyridinyl)butanamide
CID 55457999
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(1-phenylethyl)butanamide
CID 55334515

Frequently Asked Questions

What is the IUPAC name of [3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate?
The IUPAC name of [3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate (CID 55341158) is [3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate.
What is the SMILES notation for [3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate?
The canonical SMILES for [3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate is CCOC(=O)Nc1cccc(OC(=O)C(NS(=O)(=O)c2ccc3c(c2)OCCCO3)C(C)C)c1.
What is the InChIKey of [3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate?
The InChIKey is LBKWSXTYPQODHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O8S/c1-4-30-23(27)24-16-7-5-8-17(13-16)33-22(26)21(15(2)3)25-34(28,29)18-9-10-19-20(14-18)32-12-6-11-31-19/h5,7-10,13-15,21,25H,4,6,11-12H2,1-3H3,(H,24,27).
What are the key properties of [3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate?
[3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate has a molecular weight of 492.55 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate is sourced from PubChem (CID 55341158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).