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

C23H29ClN2O5S — CID 55580264

IUPACN-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H29ClN2O5S/c1-17(18-7-6-8-19(24)15-18)26(2)23(27)9-4-3-5-12-25-32(28,29)20-10-11-21-22(16-20)31-14-13-30-21/h6-8,10-11,15-17,25H,3-5,9,12-14H2,1-2H3
InChIKeyOWJDTOINTIPAGL-UHFFFAOYSA-N
MW481.01 g/mol
LogP4.17
Rot. Bonds10

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

N-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide (PubChem CID 55580264) has the molecular formula C23H29ClN2O5S and a molecular weight of 481.01 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide
PubChem CID55580264
Molecular FormulaC23H29ClN2O5S
Molecular Weight481.01 g/mol
Exact Mass480.15
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H29ClN2O5S/c1-17(18-7-6-8-19(24)15-18)26(2)23(27)9-4-3-5-12-25-32(28,29)20-10-11-21-22(16-20)31-14-13-30-21/h6-8,10-11,15-17,25H,3-5,9,12-14H2,1-2H3
InChIKeyOWJDTOINTIPAGL-UHFFFAOYSA-N
XLogP4.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.01
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide
CID 31987082
N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42344702
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-[(3-methoxyphenyl)methyl]-N-methylhexanamide
CID 29251280
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(4-fluorophenyl)ethyl]-N-methylpropanamide
CID 55463644
N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 119499319
N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55821292
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 46476729
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-[(2S)-heptan-2-yl]hexanamide
CID 30381788
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-1-yl)-N-methylhexanamide
CID 55540063
N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107271149

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide (CID 55580264) is N-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide is CC(c1cccc(Cl)c1)N(C)C(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide?
The InChIKey is OWJDTOINTIPAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O5S/c1-17(18-7-6-8-19(24)15-18)26(2)23(27)9-4-3-5-12-25-32(28,29)20-10-11-21-22(16-20)31-14-13-30-21/h6-8,10-11,15-17,25H,3-5,9,12-14H2,1-2H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide?
N-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide has a molecular weight of 481.01 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide is sourced from PubChem (CID 55580264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).