N-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C16H19N3O5S — CID 125444916

IUPACN-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1nc(C2CC2)no1
InChIInChI=1S/C16H19N3O5S/c1-10(16-17-15(18-24-16)11-3-4-11)19-25(20,21)12-5-6-13-14(9-12)23-8-2-7-22-13/h5-6,9-11,19H,2-4,7-8H2,1H3/t10-/m1/s1
InChIKeyIQEWJABXEXPXPX-SNVBAGLBSA-N
MW365.41 g/mol
LogP2.15
Rot. Bonds5

About N-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 125444916) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is N-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID125444916
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC NameN-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1nc(C2CC2)no1
InChIInChI=1S/C16H19N3O5S/c1-10(16-17-15(18-24-16)11-3-4-11)19-25(20,21)12-5-6-13-14(9-12)23-8-2-7-22-13/h5-6,9-11,19H,2-4,7-8H2,1H3/t10-/m1/s1
InChIKeyIQEWJABXEXPXPX-SNVBAGLBSA-N
XLogP2.15
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole
CID 60513946
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 9462686
N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119986897
N-[(1R)-1-pyridin-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 26943769
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846846
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 51089546
N-(1-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 79247471
N-[1-(oxolan-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42955258
N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 29431829
N-[(2R)-4-(dimethylamino)butan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 95637328

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 125444916) is N-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1nc(C2CC2)no1.
What is the InChIKey of N-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is IQEWJABXEXPXPX-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-10(16-17-15(18-24-16)11-3-4-11)19-25(20,21)12-5-6-13-14(9-12)23-8-2-7-22-13/h5-6,9-11,19H,2-4,7-8H2,1H3/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 365.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 125444916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).