N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide

C23H29ClN2O5S — CID 24613385

IUPACN-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
SMILESCCC(NC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN2O5S/c1-2-20(17-7-9-18(24)10-8-17)26-23(27)6-4-3-5-13-25-32(28,29)19-11-12-21-22(16-19)31-15-14-30-21/h7-12,16,20,25H,2-6,13-15H2,1H3,(H,26,27)
InChIKeyFHCNFJDFKXOWCZ-UHFFFAOYSA-N
MW481.01 g/mol
LogP4.22
Rot. Bonds11

About N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide

N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide (PubChem CID 24613385) has the molecular formula C23H29ClN2O5S and a molecular weight of 481.01 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
PubChem CID24613385
Molecular FormulaC23H29ClN2O5S
Molecular Weight481.01 g/mol
Exact Mass480.15
IUPAC NameN-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
SMILESCCC(NC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN2O5S/c1-2-20(17-7-9-18(24)10-8-17)26-23(27)6-4-3-5-13-25-32(28,29)19-11-12-21-22(16-19)31-15-14-30-21/h7-12,16,20,25H,2-6,13-15H2,1H3,(H,26,27)
InChIKeyFHCNFJDFKXOWCZ-UHFFFAOYSA-N
XLogP4.22
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.01
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2S)-heptan-2-yl]hexanamide
CID 30381788
N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide
CID 31987082
N-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30780673
N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55821292
N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 119499319
N-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide
CID 55580264
4-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]butanamide
CID 119299788
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 46476729
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide
CID 24627340
N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346133
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
N-[3-[cyclohexyl(methyl)amino]propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55827567

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
The IUPAC name of N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide (CID 24613385) is N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
The canonical SMILES for N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide is CCC(NC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
The InChIKey is FHCNFJDFKXOWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O5S/c1-2-20(17-7-9-18(24)10-8-17)26-23(27)6-4-3-5-13-25-32(28,29)19-11-12-21-22(16-19)31-15-14-30-21/h7-12,16,20,25H,2-6,13-15H2,1H3,(H,26,27).
What are the key properties of N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide has a molecular weight of 481.01 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide is sourced from PubChem (CID 24613385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).