(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide

C13H18N2O5S — CID 51089546

IUPAC(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
SMILESCNC(=O)[C@H](C)NS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H18N2O5S/c1-9(13(16)14-2)15-21(17,18)10-4-5-11-12(8-10)20-7-3-6-19-11/h4-5,8-9,15H,3,6-7H2,1-2H3,(H,14,16)/t9-/m0/s1
InChIKeyQDQLMMBHJQBJQQ-VIFPVBQESA-N
MW314.36 g/mol
LogP0.26
Rot. Bonds4

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

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide (PubChem CID 51089546) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
PubChem CID51089546
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
SMILESCNC(=O)[C@H](C)NS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H18N2O5S/c1-9(13(16)14-2)15-21(17,18)10-4-5-11-12(8-10)20-7-3-6-19-11/h4-5,8-9,15H,3,6-7H2,1-2H3,(H,14,16)/t9-/m0/s1
InChIKeyQDQLMMBHJQBJQQ-VIFPVBQESA-N
XLogP0.26
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide
CID 119453171
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 42909960
(2R)-N-[4-(difluoromethoxy)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 25477627
2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 55350091
(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
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid
CID 119362739
N-(1-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 79247471
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-methylpiperidin-4-yl)propanamide
CID 120555315

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide?
The IUPAC name of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide (CID 51089546) is (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide?
The canonical SMILES for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide is CNC(=O)[C@H](C)NS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide?
The InChIKey is QDQLMMBHJQBJQQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9(13(16)14-2)15-21(17,18)10-4-5-11-12(8-10)20-7-3-6-19-11/h4-5,8-9,15H,3,6-7H2,1-2H3,(H,14,16)/t9-/m0/s1.
What are the key properties of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide?
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide has a molecular weight of 314.36 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide is sourced from PubChem (CID 51089546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).