N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C19H29N3O5S — CID 55346133

IUPACN-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN1CCN(C(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H29N3O5S/c1-21-9-11-22(12-10-21)19(23)5-3-2-4-8-20-28(24,25)16-6-7-17-18(15-16)27-14-13-26-17/h6-7,15,20H,2-5,8-14H2,1H3
InChIKeyONNCDKNYXKEWPO-UHFFFAOYSA-N
MW411.52 g/mol
LogP1.07
Rot. Bonds8

About N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 55346133) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID55346133
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC NameN-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN1CCN(C(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H29N3O5S/c1-21-9-11-22(12-10-21)19(23)5-3-2-4-8-20-28(24,25)16-6-7-17-18(15-16)27-14-13-26-17/h6-7,15,20H,2-5,8-14H2,1H3
InChIKeyONNCDKNYXKEWPO-UHFFFAOYSA-N
XLogP1.07
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Related Compounds

N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 56519153
N-[6-(2,6-dimethylmorpholin-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43002690
N-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30780673
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide
CID 24627340
N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 119499319
N-[3-oxo-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 91642903
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 56921270
N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 55347689
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide
CID 30381788
N-[3-[cyclohexyl(methyl)amino]propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55827567
N-(1-acetyl-2,3-dihydroindol-5-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30992917

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 55346133) is N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CN1CCN(C(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is ONNCDKNYXKEWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-21-9-11-22(12-10-21)19(23)5-3-2-4-8-20-28(24,25)16-6-7-17-18(15-16)27-14-13-26-17/h6-7,15,20H,2-5,8-14H2,1H3.
What are the key properties of N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 411.52 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 55346133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).