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

C18H24N4O5S — CID 24627340

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide
SMILESCn1ccc(NC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H24N4O5S/c1-22-10-8-17(21-22)20-18(23)5-3-2-4-9-19-28(24,25)14-6-7-15-16(13-14)27-12-11-26-15/h6-8,10,13,19H,2-5,9,11-12H2,1H3,(H,20,21,23)
InChIKeyBRVSOYVAPKCXAP-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.67
Rot. Bonds9

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

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide (PubChem CID 24627340) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide
PubChem CID24627340
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide
SMILESCn1ccc(NC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H24N4O5S/c1-22-10-8-17(21-22)20-18(23)5-3-2-4-9-19-28(24,25)14-6-7-15-16(13-14)27-12-11-26-15/h6-8,10,13,19H,2-5,9,11-12H2,1H3,(H,20,21,23)
InChIKeyBRVSOYVAPKCXAP-UHFFFAOYSA-N
XLogP1.67
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.67
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

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-propylbenzimidazol-2-yl)hexanamide
CID 24601101
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide
CID 17435477
N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346133
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide
CID 30381788
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-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide
CID 24647753
N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 119499319
N-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55948346
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-methyl-4-propan-2-yloxyphenyl)hexanamide
CID 55945947
N-(1-acetyl-2,3-dihydroindol-5-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30992917
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]hexanamide
CID 55408550

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide (CID 24627340) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide is Cn1ccc(NC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide?
The InChIKey is BRVSOYVAPKCXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-22-10-8-17(21-22)20-18(23)5-3-2-4-9-19-28(24,25)14-6-7-15-16(13-14)27-12-11-26-15/h6-8,10,13,19H,2-5,9,11-12H2,1H3,(H,20,21,23).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide?
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide has a molecular weight of 408.48 g/mol, XLogP of 1.67, 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-methylpyrazol-3-yl)hexanamide is sourced from PubChem (CID 24627340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).