N-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide

C17H26N2O5S — CID 20629231

IUPACN-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCC1COc2ccc(NC(=O)CCCCNS(=O)(=O)C(C)C)cc2O1
InChIInChI=1S/C17H26N2O5S/c1-12(2)25(21,22)18-9-5-4-6-17(20)19-14-7-8-15-16(10-14)24-13(3)11-23-15/h7-8,10,12-13,18H,4-6,9,11H2,1-3H3,(H,19,20)
InChIKeyQQKIDJYQWPBNLX-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.28
Rot. Bonds8

About N-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide

N-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide (PubChem CID 20629231) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide.

Molecular Properties

Compound NameN-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide
PubChem CID20629231
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC NameN-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCC1COc2ccc(NC(=O)CCCCNS(=O)(=O)C(C)C)cc2O1
InChIInChI=1S/C17H26N2O5S/c1-12(2)25(21,22)18-9-5-4-6-17(20)19-14-7-8-15-16(10-14)24-13(3)11-23-15/h7-8,10,12-13,18H,4-6,9,11H2,1-3H3,(H,19,20)
InChIKeyQQKIDJYQWPBNLX-UHFFFAOYSA-N
XLogP2.28
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.28
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-(1,3-dimethyl-2,3-dihydro-1H-inden-5-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 20629316
N-[4-(2,6-dimethylmorpholin-4-yl)-3-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 20630093
N-(2-methyl-1,3-dioxoisoindol-5-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 20629138
N-[4-(2,3-dimethylcyclohexyl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 20629977
N-[4-(1,3-oxazol-5-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 20629196
N-(4-butylphenyl)-6-(propan-2-ylsulfonylamino)hexanamide
CID 20630493
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)decanamide
CID 100923504
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pentylamino)propanamide
CID 109032304
N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide
CID 109032303
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 N-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide?
The IUPAC name of N-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide (CID 20629231) is N-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide.
What is the SMILES notation for N-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide?
The canonical SMILES for N-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide is CC1COc2ccc(NC(=O)CCCCNS(=O)(=O)C(C)C)cc2O1.
What is the InChIKey of N-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide?
The InChIKey is QQKIDJYQWPBNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-12(2)25(21,22)18-9-5-4-6-17(20)19-14-7-8-15-16(10-14)24-13(3)11-23-15/h7-8,10,12-13,18H,4-6,9,11H2,1-3H3,(H,19,20).
What are the key properties of N-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide?
N-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide has a molecular weight of 370.47 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide is sourced from PubChem (CID 20629231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).