N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide

C23H35N3O6S — CID 55952589

IUPACN-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
SMILESO=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)NCCC(=O)NC1CCCCC1
InChIInChI=1S/C23H35N3O6S/c27-22(24-14-12-23(28)26-18-7-3-1-4-8-18)9-5-2-6-13-25-33(29,30)19-10-11-20-21(17-19)32-16-15-31-20/h10-11,17-18,25H,1-9,12-16H2,(H,24,27)(H,26,28)
InChIKeyNMOLOWRGVXELQG-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.25
Rot. Bonds12

About N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide

N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide (PubChem CID 55952589) has the molecular formula C23H35N3O6S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide.

Molecular Properties

Compound NameN-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
PubChem CID55952589
Molecular FormulaC23H35N3O6S
Molecular Weight481.62 g/mol
Exact Mass481.22
IUPAC NameN-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
SMILESO=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)NCCC(=O)NC1CCCCC1
InChIInChI=1S/C23H35N3O6S/c27-22(24-14-12-23(28)26-18-7-3-1-4-8-18)9-5-2-6-13-25-33(29,30)19-10-11-20-21(17-19)32-16-15-31-20/h10-11,17-18,25H,1-9,12-16H2,(H,24,27)(H,26,28)
InChIKeyNMOLOWRGVXELQG-UHFFFAOYSA-N
XLogP2.25
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.25
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

N-[3-[cyclohexyl(methyl)amino]propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55827567
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)hexanamide
CID 55349403
N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 119499319
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-1-yl)hexanamide
CID 24560482
N-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30780673
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119450802
N-cyclopentyl-6-[(4-methoxyphenyl)sulfonylamino]hexanamide
CID 20967242
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1,3-thiazol-2-yl)hexanamide
CID 17435477
N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346133
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-methylpyrazol-3-yl)hexanamide
CID 24627340

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
The IUPAC name of N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide (CID 55952589) is N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide.
What is the SMILES notation for N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
The canonical SMILES for N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide is O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)NCCC(=O)NC1CCCCC1.
What is the InChIKey of N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
The InChIKey is NMOLOWRGVXELQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6S/c27-22(24-14-12-23(28)26-18-7-3-1-4-8-18)9-5-2-6-13-25-33(29,30)19-10-11-20-21(17-19)32-16-15-31-20/h10-11,17-18,25H,1-9,12-16H2,(H,24,27)(H,26,28).
What are the key properties of N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide has a molecular weight of 481.62 g/mol, XLogP of 2.25, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide is sourced from PubChem (CID 55952589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).