N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C14H22N2O4S — CID 8716732

IUPACN-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H22N2O4S/c1-16(2)8-3-7-15-21(17,18)12-5-6-13-14(11-12)20-10-4-9-19-13/h5-6,11,15H,3-4,7-10H2,1-2H3
InChIKeyIUGURJBXSHRGDD-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.08
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 8716732) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID8716732
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC NameN-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H22N2O4S/c1-16(2)8-3-7-15-21(17,18)12-5-6-13-14(11-12)20-10-4-9-19-13/h5-6,11,15H,3-4,7-10H2,1-2H3
InChIKeyIUGURJBXSHRGDD-UHFFFAOYSA-N
XLogP1.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 5176418
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)ethyl]-N-[3-(dimethylamino)propyl]acetamide
CID 113053833
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[3-(dimethylamino)propyl]acetamide
CID 112991633
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
N-[(2R)-4-(dimethylamino)butan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 95637328
N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107271149
2-(1,3-benzodioxol-5-ylsulfonylamino)-N-[2-(dimethylamino)ethyl]acetamide
CID 112991498
N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66109301
N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 55599177
N-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 119973711
N-[3-[cyclohexyl(methyl)amino]propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55827567

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 8716732) is N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CN(C)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is IUGURJBXSHRGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-16(2)8-3-7-15-21(17,18)12-5-6-13-14(11-12)20-10-4-9-19-13/h5-6,11,15H,3-4,7-10H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 314.41 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 8716732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).