N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide

C22H28ClN3O5S — CID 55821292

IUPACN-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
SMILESCN(C)c1ccc(NC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C22H28ClN3O5S/c1-26(2)19-9-7-16(14-18(19)23)25-22(27)6-4-3-5-11-24-32(28,29)17-8-10-20-21(15-17)31-13-12-30-20/h7-10,14-15,24H,3-6,11-13H2,1-2H3,(H,25,27)
InChIKeyIDYBJZKQTSODRK-UHFFFAOYSA-N
MW482.00 g/mol
LogP3.65
Rot. Bonds10

About N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide

N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide (PubChem CID 55821292) has the molecular formula C22H28ClN3O5S and a molecular weight of 482.00 g/mol. Its IUPAC name is N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
PubChem CID55821292
Molecular FormulaC22H28ClN3O5S
Molecular Weight482.00 g/mol
Exact Mass481.14
IUPAC NameN-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
SMILESCN(C)c1ccc(NC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C22H28ClN3O5S/c1-26(2)19-9-7-16(14-18(19)23)25-22(27)6-4-3-5-11-24-32(28,29)17-8-10-20-21(15-17)31-13-12-30-20/h7-10,14-15,24H,3-6,11-13H2,1-2H3,(H,25,27)
InChIKeyIDYBJZKQTSODRK-UHFFFAOYSA-N
XLogP3.65
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(dimethylamino)phenyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 55822561
N-(1-acetyl-2,3-dihydroindol-5-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30992917
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-(1-methylpyrazol-3-yl)hexanamide
CID 24627340
N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 24613385
N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide
CID 31987082
N-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55948346
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide
CID 24637640
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide
CID 30381788
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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
The IUPAC name of N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide (CID 55821292) is N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide.
What is the SMILES notation for N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
The canonical SMILES for N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide is CN(C)c1ccc(NC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl.
What is the InChIKey of N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
The InChIKey is IDYBJZKQTSODRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O5S/c1-26(2)19-9-7-16(14-18(19)23)25-22(27)6-4-3-5-11-24-32(28,29)17-8-10-20-21(15-17)31-13-12-30-20/h7-10,14-15,24H,3-6,11-13H2,1-2H3,(H,25,27).
What are the key properties of N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide has a molecular weight of 482.00 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide is sourced from PubChem (CID 55821292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).