N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C13H19NO4S — CID 43807581

IUPACN-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCCS(=O)(=O)CCNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H19NO4S/c1-2-19(15,16)9-6-14-11-4-5-12-13(10-11)18-8-3-7-17-12/h4-5,10,14H,2-3,6-9H2,1H3
InChIKeyBZSFJBXUEKYJRV-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.69
Rot. Bonds5

About N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 43807581) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID43807581
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC NameN-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCCS(=O)(=O)CCNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H19NO4S/c1-2-19(15,16)9-6-14-11-4-5-12-13(10-11)18-8-3-7-17-12/h4-5,10,14H,2-3,6-9H2,1H3
InChIKeyBZSFJBXUEKYJRV-UHFFFAOYSA-N
XLogP1.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43387899
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide
CID 62324572
N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111866949
N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115258197
N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 107911339
N-hexyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 28876640
N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1-sulfonamide
CID 60640203
7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine
CID 110776719
N-decyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63487624
1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide
CID 55246773

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 43807581) is N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is CCS(=O)(=O)CCNc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is BZSFJBXUEKYJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-2-19(15,16)9-6-14-11-4-5-12-13(10-11)18-8-3-7-17-12/h4-5,10,14H,2-3,6-9H2,1H3.
What are the key properties of N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 285.36 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 43807581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).