[(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate

C19H18N2O6S — CID 35451695

IUPAC[(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
SMILESC[C@H](C#N)OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H18N2O6S/c1-13(12-20)27-19(22)14-3-5-15(6-4-14)21-28(23,24)16-7-8-17-18(11-16)26-10-2-9-25-17/h3-8,11,13,21H,2,9-10H2,1H3/t13-/m1/s1
InChIKeyHQDGDIRAXAMMCS-CYBMUJFWSA-N
MW402.43 g/mol
LogP2.72
Rot. Bonds5

About [(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate

[(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate (PubChem CID 35451695) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
PubChem CID35451695
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name[(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
SMILESC[C@H](C#N)OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H18N2O6S/c1-13(12-20)27-19(22)14-3-5-15(6-4-14)21-28(23,24)16-7-8-17-18(11-16)26-10-2-9-25-17/h3-8,11,13,21H,2,9-10H2,1H3/t13-/m1/s1
InChIKeyHQDGDIRAXAMMCS-CYBMUJFWSA-N
XLogP2.72
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 42987519
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
benzyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451662
(4-cyanophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16578376
N-[4-(cyclopropanecarbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110604226
(3,3-dimethyl-2-oxobutyl) 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2436752
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2434190
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide
CID 24571318
N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2273106
N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9163812
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide
CID 55721161
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide
CID 55947980

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate?
The IUPAC name of [(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate (CID 35451695) is [(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate?
The canonical SMILES for [(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate is C[C@H](C#N)OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of [(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate?
The InChIKey is HQDGDIRAXAMMCS-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-13(12-20)27-19(22)14-3-5-15(6-4-14)21-28(23,24)16-7-8-17-18(11-16)26-10-2-9-25-17/h3-8,11,13,21H,2,9-10H2,1H3/t13-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate?
[(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate has a molecular weight of 402.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate is sourced from PubChem (CID 35451695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).