N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide

C15H23N3O5S — CID 120507918

IUPACN-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
SMILESC[C@@H](CN)NC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H23N3O5S/c1-11(10-16)18-15(19)5-6-17-24(20,21)12-3-4-13-14(9-12)23-8-2-7-22-13/h3-4,9,11,17H,2,5-8,10,16H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyKINBBRHPZKFMBW-NSHDSACASA-N
MW357.43 g/mol
LogP-0.02
Rot. Bonds7

About N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide

N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide (PubChem CID 120507918) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
PubChem CID120507918
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
SMILESC[C@@H](CN)NC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H23N3O5S/c1-11(10-16)18-15(19)5-6-17-24(20,21)12-3-4-13-14(9-12)23-8-2-7-22-13/h3-4,9,11,17H,2,5-8,10,16H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyKINBBRHPZKFMBW-NSHDSACASA-N
XLogP-0.02
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 24639179
N-[(2S)-1-aminopropan-2-yl]-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 120509148
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide
CID 30381788
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide
CID 27365344
4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide
CID 56527363
(4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 7803568
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 8625982
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(4-fluorophenyl)ethyl]-N-methylpropanamide
CID 55463644
N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 55599177
3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 41259437

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide (CID 120507918) is N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide is C[C@@H](CN)NC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The InChIKey is KINBBRHPZKFMBW-NSHDSACASA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-11(10-16)18-15(19)5-6-17-24(20,21)12-3-4-13-14(9-12)23-8-2-7-22-13/h3-4,9,11,17H,2,5-8,10,16H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide has a molecular weight of 357.43 g/mol, XLogP of -0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide is sourced from PubChem (CID 120507918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).