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

C18H26N2O7S2 — CID 56519153

IUPACN-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCS(=O)(=O)CC1
InChIInChI=1S/C18H26N2O7S2/c21-18(20-8-12-28(22,23)13-9-20)4-2-1-3-7-19-29(24,25)15-5-6-16-17(14-15)27-11-10-26-16/h5-6,14,19H,1-4,7-13H2
InChIKeyFRFXDPWLUYHBTC-UHFFFAOYSA-N
MW446.55 g/mol
LogP0.55
Rot. Bonds8

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

N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 56519153) has the molecular formula C18H26N2O7S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID56519153
Molecular FormulaC18H26N2O7S2
Molecular Weight446.55 g/mol
Exact Mass446.12
IUPAC NameN-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCS(=O)(=O)CC1
InChIInChI=1S/C18H26N2O7S2/c21-18(20-8-12-28(22,23)13-9-20)4-2-1-3-7-19-29(24,25)15-5-6-16-17(14-15)27-11-10-26-16/h5-6,14,19H,1-4,7-13H2
InChIKeyFRFXDPWLUYHBTC-UHFFFAOYSA-N
XLogP0.55
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346133
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
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
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide
CID 24627340
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 119499319
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
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide
CID 17435477
N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide
CID 31987082
N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 5176418

Frequently Asked Questions

What is the IUPAC name of N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 56519153) is N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCS(=O)(=O)CC1.
What is the InChIKey of N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is FRFXDPWLUYHBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O7S2/c21-18(20-8-12-28(22,23)13-9-20)4-2-1-3-7-19-29(24,25)15-5-6-16-17(14-15)27-11-10-26-16/h5-6,14,19H,1-4,7-13H2.
What are the key properties of N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 446.55 g/mol, XLogP of 0.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 56519153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).