(2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate

C20H20N2O6S — CID 8625973

IUPAC(2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
SMILESN#Cc1ccccc1COC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H20N2O6S/c21-13-15-4-1-2-5-16(15)14-28-20(23)8-9-22-29(24,25)17-6-7-18-19(12-17)27-11-3-10-26-18/h1-2,4-7,12,22H,3,8-11,14H2
InChIKeyRCUCOAXPBDGUES-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.13
Rot. Bonds7

About (2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate

(2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate (PubChem CID 8625973) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
PubChem CID8625973
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name(2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
SMILESN#Cc1ccccc1COC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H20N2O6S/c21-13-15-4-1-2-5-16(15)14-28-20(23)8-9-22-29(24,25)17-6-7-18-19(12-17)27-11-3-10-26-18/h1-2,4-7,12,22H,3,8-11,14H2
InChIKeyRCUCOAXPBDGUES-UHFFFAOYSA-N
XLogP2.13
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-cyanophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7569153
(4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 7803568
(2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 35521413
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 8625982
(2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 32831876
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
N-[3-oxo-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 91642903
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55403187
N-[4-(cyanomethyl)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9260903
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide
CID 55437911

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate?
The IUPAC name of (2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate (CID 8625973) is (2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate.
What is the SMILES notation for (2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate?
The canonical SMILES for (2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate is N#Cc1ccccc1COC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate?
The InChIKey is RCUCOAXPBDGUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c21-13-15-4-1-2-5-16(15)14-28-20(23)8-9-22-29(24,25)17-6-7-18-19(12-17)27-11-3-10-26-18/h1-2,4-7,12,22H,3,8-11,14H2.
What are the key properties of (2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate?
(2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate has a molecular weight of 416.46 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate is sourced from PubChem (CID 8625973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).