3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide

C12H18N2O4S — CID 54944928

IUPAC3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide
SMILESNCCCS(=O)(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H18N2O4S/c13-5-1-8-19(15,16)14-10-3-4-11-12(9-10)18-7-2-6-17-11/h3-4,9,14H,1-2,5-8,13H2
InChIKeyJKWLWXWSDZPBJB-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.94
Rot. Bonds5

About 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide

3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide (PubChem CID 54944928) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide
PubChem CID54944928
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide
SMILESNCCCS(=O)(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H18N2O4S/c13-5-1-8-19(15,16)14-10-3-4-11-12(9-10)18-7-2-6-17-11/h3-4,9,14H,1-2,5-8,13H2
InChIKeyJKWLWXWSDZPBJB-UHFFFAOYSA-N
XLogP0.94
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1-sulfonamide
CID 54944704
1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide
CID 55246773
N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1-sulfonamide
CID 60640203
1-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 83092877
7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine
CID 110776719
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,6-difluorobenzenesulfonamide
CID 3714475
N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43807581
methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate
CID 61460557
3-amino-N-(4-fluoro-3-methylphenyl)propane-1-sulfonamide
CID 62813181
N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 2788662
3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
CID 119270065

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide?
The IUPAC name of 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide (CID 54944928) is 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide.
What is the SMILES notation for 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide?
The canonical SMILES for 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide is NCCCS(=O)(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide?
The InChIKey is JKWLWXWSDZPBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c13-5-1-8-19(15,16)14-10-3-4-11-12(9-10)18-7-2-6-17-11/h3-4,9,14H,1-2,5-8,13H2.
What are the key properties of 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide?
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide has a molecular weight of 286.35 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide is sourced from PubChem (CID 54944928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).