6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide

C21H34N2O5S — CID 30381788

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide
SMILESCCCCC[C@H](C)NC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H34N2O5S/c1-3-4-6-9-17(2)23-21(24)10-7-5-8-13-22-29(25,26)18-11-12-19-20(16-18)28-15-14-27-19/h11-12,16-17,22H,3-10,13-15H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyKLGVPISMYSCTNZ-KRWDZBQOSA-N
MW426.58 g/mol
LogP3.38
Rot. Bonds13

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide (PubChem CID 30381788) has the molecular formula C21H34N2O5S and a molecular weight of 426.58 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide
PubChem CID30381788
Molecular FormulaC21H34N2O5S
Molecular Weight426.58 g/mol
Exact Mass426.22
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide
SMILESCCCCC[C@H](C)NC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H34N2O5S/c1-3-4-6-9-17(2)23-21(24)10-7-5-8-13-22-29(25,26)18-11-12-19-20(16-18)28-15-14-27-19/h11-12,16-17,22H,3-10,13-15H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyKLGVPISMYSCTNZ-KRWDZBQOSA-N
XLogP3.38
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.38
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

N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 119499319
N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 24613385
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-(1-methylpyrazol-3-yl)hexanamide
CID 24627340
N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107271149
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 46476729
N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 120507918
N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55821292
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-(3-propoxyphenyl)hexanamide
CID 34367453
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide
CID 24647753
N-[6-(2,6-dimethylmorpholin-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43002690

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide (CID 30381788) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide is CCCCC[C@H](C)NC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide?
The InChIKey is KLGVPISMYSCTNZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H34N2O5S/c1-3-4-6-9-17(2)23-21(24)10-7-5-8-13-22-29(25,26)18-11-12-19-20(16-18)28-15-14-27-19/h11-12,16-17,22H,3-10,13-15H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide?
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide has a molecular weight of 426.58 g/mol, XLogP of 3.38, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide is sourced from PubChem (CID 30381788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).