N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide

C14H22N2O4S — CID 63858004

IUPACN-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1cc2c(cc1N)OCCCO2
InChIInChI=1S/C14H22N2O4S/c1-10(2)4-7-21(17,18)16-12-9-14-13(8-11(12)15)19-5-3-6-20-14/h8-10,16H,3-7,15H2,1-2H3
InChIKeyAZXSTEYNSKFBBB-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.22
Rot. Bonds5

About N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide

N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide (PubChem CID 63858004) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide
PubChem CID63858004
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC NameN-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1cc2c(cc1N)OCCCO2
InChIInChI=1S/C14H22N2O4S/c1-10(2)4-7-21(17,18)16-12-9-14-13(8-11(12)15)19-5-3-6-20-14/h8-10,16H,3-7,15H2,1-2H3
InChIKeyAZXSTEYNSKFBBB-UHFFFAOYSA-N
XLogP2.22
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide
CID 43550625
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethanesulfonamide
CID 55010119
6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 114804542
N-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide
CID 43550435
6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 54934736
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 43550629
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentanesulfonamide
CID 105360587
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide
CID 43549090
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide
CID 43567840
1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea
CID 43551276
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide
CID 43548167
methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate
CID 43551379

Frequently Asked Questions

What is the IUPAC name of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide?
The IUPAC name of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide (CID 63858004) is N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide is CC(C)CCS(=O)(=O)Nc1cc2c(cc1N)OCCCO2.
What is the InChIKey of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide?
The InChIKey is AZXSTEYNSKFBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-10(2)4-7-21(17,18)16-12-9-14-13(8-11(12)15)19-5-3-6-20-14/h8-10,16H,3-7,15H2,1-2H3.
What are the key properties of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide?
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide has a molecular weight of 314.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 63858004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).