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

C24H28N4O5S — CID 55948346

IUPACN-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
SMILESO=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C24H28N4O5S/c29-24(27-20-16-25-28(18-20)17-19-7-3-1-4-8-19)9-5-2-6-12-26-34(30,31)21-10-11-22-23(15-21)33-14-13-32-22/h1,3-4,7-8,10-11,15-16,18,26H,2,5-6,9,12-14,17H2,(H,27,29)
InChIKeyYAVYZYUZHJUMAR-UHFFFAOYSA-N
MW484.58 g/mol
LogP3.18
Rot. Bonds11

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

N-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide (PubChem CID 55948346) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
PubChem CID55948346
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC NameN-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
SMILESO=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C24H28N4O5S/c29-24(27-20-16-25-28(18-20)17-19-7-3-1-4-8-19)9-5-2-6-12-26-34(30,31)21-10-11-22-23(15-21)33-14-13-32-22/h1,3-4,7-8,10-11,15-16,18,26H,2,5-6,9,12-14,17H2,(H,27,29)
InChIKeyYAVYZYUZHJUMAR-UHFFFAOYSA-N
XLogP3.18
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.18
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-(1-methylpyrazol-3-yl)hexanamide
CID 24627340
N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55821292
N-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30780673
N-(1-benzylpyrazol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 55947329
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide
CID 17435477
N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 119499319
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-propoxyphenyl)hexanamide
CID 34367453
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-propylbenzimidazol-2-yl)hexanamide
CID 24601101
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
3-(benzenesulfonamido)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17225952
1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-amine
CID 110452856

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
The IUPAC name of N-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide (CID 55948346) is N-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide.
What is the SMILES notation for N-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
The canonical SMILES for N-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide is O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cnn(Cc2ccccc2)c1.
What is the InChIKey of N-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
The InChIKey is YAVYZYUZHJUMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c29-24(27-20-16-25-28(18-20)17-19-7-3-1-4-8-19)9-5-2-6-12-26-34(30,31)21-10-11-22-23(15-21)33-14-13-32-22/h1,3-4,7-8,10-11,15-16,18,26H,2,5-6,9,12-14,17H2,(H,27,29).
What are the key properties of N-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
N-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide has a molecular weight of 484.58 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide is sourced from PubChem (CID 55948346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).