N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide

C19H22N2O5S — CID 42909960

IUPACN-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
SMILESCC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCc1ccccc1
InChIInChI=1S/C19H22N2O5S/c1-14(19(22)20-13-15-6-3-2-4-7-15)21-27(23,24)16-8-9-17-18(12-16)26-11-5-10-25-17/h2-4,6-9,12,14,21H,5,10-11,13H2,1H3,(H,20,22)
InChIKeyYFRSYFHJUGGMMA-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.83
Rot. Bonds6

About N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide

N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide (PubChem CID 42909960) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
PubChem CID42909960
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
SMILESCC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCc1ccccc1
InChIInChI=1S/C19H22N2O5S/c1-14(19(22)20-13-15-6-3-2-4-7-15)21-27(23,24)16-8-9-17-18(12-16)26-11-5-10-25-17/h2-4,6-9,12,14,21H,5,10-11,13H2,1H3,(H,20,22)
InChIKeyYFRSYFHJUGGMMA-UHFFFAOYSA-N
XLogP1.83
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 51089546
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-propylpropanamide
CID 8800783
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2R)-2-(ethylamino)propyl]propanamide;hydrochloride
CID 120655290
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 42910126
3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid
CID 119362739
(2S)-N-benzyl-2-[(4-tert-butylphenyl)sulfonylamino]propanamide
CID 9041047
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-fluoro-3-methylphenyl)methyl]-3-methylbutanamide
CID 42928569
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide
CID 119453171
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate
CID 3312735
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(1-phenylethyl)butanamide
CID 55334515
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutanamide
CID 55677687

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The IUPAC name of N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide (CID 42909960) is N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide.
What is the SMILES notation for N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The canonical SMILES for N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide is CC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The InChIKey is YFRSYFHJUGGMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-14(19(22)20-13-15-6-3-2-4-7-15)21-27(23,24)16-8-9-17-18(12-16)26-11-5-10-25-17/h2-4,6-9,12,14,21H,5,10-11,13H2,1H3,(H,20,22).
What are the key properties of N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide has a molecular weight of 390.46 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide is sourced from PubChem (CID 42909960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).