6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide

C17H21N3O5S2 — CID 17435477

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide
SMILESO=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1nccs1
InChIInChI=1S/C17H21N3O5S2/c21-16(20-17-18-8-11-26-17)4-2-1-3-7-19-27(22,23)13-5-6-14-15(12-13)25-10-9-24-14/h5-6,8,11-12,19H,1-4,7,9-10H2,(H,18,20,21)
InChIKeyPSEKRFKUKPPNEW-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.39
Rot. Bonds9

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide (PubChem CID 17435477) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide
PubChem CID17435477
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide
SMILESO=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1nccs1
InChIInChI=1S/C17H21N3O5S2/c21-16(20-17-18-8-11-26-17)4-2-1-3-7-19-27(22,23)13-5-6-14-15(12-13)25-10-9-24-14/h5-6,8,11-12,19H,1-4,7,9-10H2,(H,18,20,21)
InChIKeyPSEKRFKUKPPNEW-UHFFFAOYSA-N
XLogP2.39
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide
CID 24647753
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide
CID 24627340
N-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30780673
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(1,3-thiazol-2-yl)acetamide
CID 46651069
N-[2-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 49460186
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(1,3-thiazol-2-yl)butanediamide
CID 23907193
N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55821292
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-propoxyphenyl)hexanamide
CID 34367453
N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 119499319
N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55952589
N-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55948346
N,N'-bis(1,3-thiazol-2-yl)decanediamide
CID 17080102

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide (CID 17435477) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide is O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1nccs1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide?
The InChIKey is PSEKRFKUKPPNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c21-16(20-17-18-8-11-26-17)4-2-1-3-7-19-27(22,23)13-5-6-14-15(12-13)25-10-9-24-14/h5-6,8,11-12,19H,1-4,7,9-10H2,(H,18,20,21).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide?
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide has a molecular weight of 411.51 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide is sourced from PubChem (CID 17435477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).