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

C18H29N3O5S — CID 119499319

IUPACN-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
SMILESCC(N)CCNC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H29N3O5S/c1-14(19)8-10-20-18(22)5-3-2-4-9-21-27(23,24)15-6-7-16-17(13-15)26-12-11-25-16/h6-7,13-14,21H,2-5,8-12,19H2,1H3,(H,20,22)
InChIKeyCZGKFITZCYQEHP-UHFFFAOYSA-N
MW399.51 g/mol
LogP1.15
Rot. Bonds11

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

N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide (PubChem CID 119499319) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
PubChem CID119499319
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC NameN-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
SMILESCC(N)CCNC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H29N3O5S/c1-14(19)8-10-20-18(22)5-3-2-4-9-21-27(23,24)15-6-7-16-17(13-15)26-12-11-25-16/h6-7,13-14,21H,2-5,8-12,19H2,1H3,(H,20,22)
InChIKeyCZGKFITZCYQEHP-UHFFFAOYSA-N
XLogP1.15
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30780673
N-[3-[cyclohexyl(methyl)amino]propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55827567
N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55952589
N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107271149
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]hexanamide
CID 55408550
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
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
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-methyl-4-propan-2-yloxyphenyl)hexanamide
CID 55945947
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide
CID 55582418

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
The IUPAC name of N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide (CID 119499319) is N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide.
What is the SMILES notation for N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
The canonical SMILES for N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide is CC(N)CCNC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
The InChIKey is CZGKFITZCYQEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-14(19)8-10-20-18(22)5-3-2-4-9-21-27(23,24)15-6-7-16-17(13-15)26-12-11-25-16/h6-7,13-14,21H,2-5,8-12,19H2,1H3,(H,20,22).
What are the key properties of N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide has a molecular weight of 399.51 g/mol, XLogP of 1.15, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide is sourced from PubChem (CID 119499319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).