N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C16H19NO4S — CID 11899236

IUPACN-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NC[C@H]1C[C@@H]2C=C[C@H]1C2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H19NO4S/c18-22(19,17-10-13-8-11-1-2-12(13)7-11)14-3-4-15-16(9-14)21-6-5-20-15/h1-4,9,11-13,17H,5-8,10H2/t11-,12+,13-/m1/s1
InChIKeySMTCJDRVDPFQKA-FRRDWIJNSA-N
MW321.40 g/mol
LogP1.95
Rot. Bonds4

About N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 11899236) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID11899236
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC NameN-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NC[C@H]1C[C@@H]2C=C[C@H]1C2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H19NO4S/c18-22(19,17-10-13-8-11-1-2-12(13)7-11)14-3-4-15-16(9-14)21-6-5-20-15/h1-4,9,11-13,17H,5-8,10H2/t11-,12+,13-/m1/s1
InChIKeySMTCJDRVDPFQKA-FRRDWIJNSA-N
XLogP1.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47203478
N-[[4-(dimethylamino)cyclohexyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 164695255
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725
N-[(1-propan-2-ylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16887535
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 100751526
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 63299069
N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine
CID 98130164
N-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 157267922
N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 5176418
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylacetamide
CID 9302237

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 11899236) is N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NC[C@H]1C[C@@H]2C=C[C@H]1C2)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is SMTCJDRVDPFQKA-FRRDWIJNSA-N. The full InChI is InChI=1S/C16H19NO4S/c18-22(19,17-10-13-8-11-1-2-12(13)7-11)14-3-4-15-16(9-14)21-6-5-20-15/h1-4,9,11-13,17H,5-8,10H2/t11-,12+,13-/m1/s1.
What are the key properties of N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 321.40 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 11899236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).