N-[2-(1-adamantyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C21H29NO5S — CID 5306889

IUPACN-[2-(1-adamantyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(CNS(=O)(=O)c1ccc2c(c1)OCCO2)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29NO5S/c1-14(27-21-10-15-6-16(11-21)8-17(7-15)12-21)13-22-28(23,24)18-2-3-19-20(9-18)26-5-4-25-19/h2-3,9,14-17,22H,4-8,10-13H2,1H3
InChIKeyAROJSAAHODRHBN-UHFFFAOYSA-N
MW407.53 g/mol
LogP3.11
Rot. Bonds6

About N-[2-(1-adamantyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-(1-adamantyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 5306889) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID5306889
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC NameN-[2-(1-adamantyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(CNS(=O)(=O)c1ccc2c(c1)OCCO2)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29NO5S/c1-14(27-21-10-15-6-16(11-21)8-17(7-15)12-21)13-22-28(23,24)18-2-3-19-20(9-18)26-5-4-25-19/h2-3,9,14-17,22H,4-8,10-13H2,1H3
InChIKeyAROJSAAHODRHBN-UHFFFAOYSA-N
XLogP3.11
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[(2R)-2-(1-adamantyloxy)propyl]sulfamoyl]phenyl]acetamide
CID 7304987
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55102421
N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110602848
N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 63299069
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid
CID 104936736
N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110279885
N-[(1-propan-2-ylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16887535
N-[2-methoxy-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 90598894
N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113271819
N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66109301
N-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 35396653
N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 100729524

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-(1-adamantyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 5306889) is N-[2-(1-adamantyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-(1-adamantyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CC(CNS(=O)(=O)c1ccc2c(c1)OCCO2)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(1-adamantyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is AROJSAAHODRHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-14(27-21-10-15-6-16(11-21)8-17(7-15)12-21)13-22-28(23,24)18-2-3-19-20(9-18)26-5-4-25-19/h2-3,9,14-17,22H,4-8,10-13H2,1H3.
What are the key properties of N-[2-(1-adamantyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-(1-adamantyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 407.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 5306889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).