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

C24H30N4O5S — CID 24601101

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-propylbenzimidazol-2-yl)hexanamide
SMILESCCCn1c(NC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)nc2ccccc21
InChIInChI=1S/C24H30N4O5S/c1-2-14-28-20-9-6-5-8-19(20)26-24(28)27-23(29)10-4-3-7-13-25-34(30,31)18-11-12-21-22(17-18)33-16-15-32-21/h5-6,8-9,11-12,17,25H,2-4,7,10,13-16H2,1H3,(H,26,27,29)
InChIKeyULCJESFBSICBAB-UHFFFAOYSA-N
MW486.59 g/mol
LogP3.69
Rot. Bonds11

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

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-propylbenzimidazol-2-yl)hexanamide (PubChem CID 24601101) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-propylbenzimidazol-2-yl)hexanamide.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-propylbenzimidazol-2-yl)hexanamide
PubChem CID24601101
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-propylbenzimidazol-2-yl)hexanamide
SMILESCCCn1c(NC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)nc2ccccc21
InChIInChI=1S/C24H30N4O5S/c1-2-14-28-20-9-6-5-8-19(20)26-24(28)27-23(29)10-4-3-7-13-25-34(30,31)18-11-12-21-22(17-18)33-16-15-32-21/h5-6,8-9,11-12,17,25H,2-4,7,10,13-16H2,1H3,(H,26,27,29)
InChIKeyULCJESFBSICBAB-UHFFFAOYSA-N
XLogP3.69
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.69
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-methylbenzimidazol-2-yl)methyl]hexanamide
CID 55408550
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide
CID 24627340
3-[(3,4-difluorophenyl)sulfonylamino]-N-(1-propylbenzimidazol-2-yl)propanamide
CID 24601096
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-(3-propoxyphenyl)hexanamide
CID 34367453
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide
CID 30381788
N-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55948346
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-[(3,4-difluorophenyl)sulfonylamino]propanamide
CID 55495982
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
N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346133
N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55821292

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-propylbenzimidazol-2-yl)hexanamide?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-propylbenzimidazol-2-yl)hexanamide (CID 24601101) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-propylbenzimidazol-2-yl)hexanamide.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-propylbenzimidazol-2-yl)hexanamide?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-propylbenzimidazol-2-yl)hexanamide is CCCn1c(NC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)nc2ccccc21.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-propylbenzimidazol-2-yl)hexanamide?
The InChIKey is ULCJESFBSICBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-2-14-28-20-9-6-5-8-19(20)26-24(28)27-23(29)10-4-3-7-13-25-34(30,31)18-11-12-21-22(17-18)33-16-15-32-21/h5-6,8-9,11-12,17,25H,2-4,7,10,13-16H2,1H3,(H,26,27,29).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-propylbenzimidazol-2-yl)hexanamide?
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-propylbenzimidazol-2-yl)hexanamide has a molecular weight of 486.59 g/mol, XLogP of 3.69, 11 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-propylbenzimidazol-2-yl)hexanamide is sourced from PubChem (CID 24601101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).