[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate

C20H28N2O7S — CID 18268679

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
SMILESO=C(COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCC1CCCCC1
InChIInChI=1S/C20H28N2O7S/c23-19(21-12-15-5-2-1-3-6-15)14-29-20(24)13-22-30(25,26)16-7-8-17-18(11-16)28-10-4-9-27-17/h7-8,11,15,22H,1-6,9-10,12-14H2,(H,21,23)
InChIKeyQPZXEWPJNUNQDA-UHFFFAOYSA-N
MW440.52 g/mol
LogP1.37
Rot. Bonds8

About [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate

[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate (PubChem CID 18268679) has the molecular formula C20H28N2O7S and a molecular weight of 440.52 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
PubChem CID18268679
Molecular FormulaC20H28N2O7S
Molecular Weight440.52 g/mol
Exact Mass440.16
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
SMILESO=C(COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCC1CCCCC1
InChIInChI=1S/C20H28N2O7S/c23-19(21-12-15-5-2-1-3-6-15)14-29-20(24)13-22-30(25,26)16-7-8-17-18(11-16)28-10-4-9-27-17/h7-8,11,15,22H,1-6,9-10,12-14H2,(H,21,23)
InChIKeyQPZXEWPJNUNQDA-UHFFFAOYSA-N
XLogP1.37
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 18277091
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 7906475
[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
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 41349723
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 3572443
2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 41349157
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 8625982
[2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580285
methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate
CID 18283982
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55391989
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570270
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 29433378

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate (CID 18268679) is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate is O=C(COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The InChIKey is QPZXEWPJNUNQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O7S/c23-19(21-12-15-5-2-1-3-6-15)14-29-20(24)13-22-30(25,26)16-7-8-17-18(11-16)28-10-4-9-27-17/h7-8,11,15,22H,1-6,9-10,12-14H2,(H,21,23).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate has a molecular weight of 440.52 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate is sourced from PubChem (CID 18268679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).