N-(furan-2-ylmethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C21H21NO6S — CID 2477033

IUPACN-(furan-2-ylmethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N(Cc1ccco1)C[C@H](O)c1ccccc1
InChIInChI=1S/C21H21NO6S/c23-19(16-5-2-1-3-6-16)15-22(14-17-7-4-10-26-17)29(24,25)18-8-9-20-21(13-18)28-12-11-27-20/h1-10,13,19,23H,11-12,14-15H2/t19-/m0/s1
InChIKeyAVTZBWORSVHBLF-IBGZPJMESA-N
MW415.47 g/mol
LogP2.98
Rot. Bonds7

About N-(furan-2-ylmethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(furan-2-ylmethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 2477033) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID2477033
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC NameN-(furan-2-ylmethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N(Cc1ccco1)C[C@H](O)c1ccccc1
InChIInChI=1S/C21H21NO6S/c23-19(16-5-2-1-3-6-16)15-22(14-17-7-4-10-26-17)29(24,25)18-8-9-20-21(13-18)28-12-11-27-20/h1-10,13,19,23H,11-12,14-15H2/t19-/m0/s1
InChIKeyAVTZBWORSVHBLF-IBGZPJMESA-N
XLogP2.98
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-bis(furan-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 32945228
N-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260179
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4965958
2-[furan-2-ylmethyl(methyl)amino]-1-phenylethanol
CID 3412322
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
N-(2-hydroxypropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55060783
2-[benzenesulfonyl(furan-2-ylmethyl)amino]acetic acid
CID 716043
2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 17457343
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)ethyl]-N-(furan-2-ylmethyl)acetamide
CID 113053957
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846883
2-[benzenesulfonyl(furan-2-ylmethyl)amino]acetyl chloride
CID 50894746
2-[furan-2-ylmethyl(propyl)amino]-1-phenylethanol
CID 42836985

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(furan-2-ylmethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 2477033) is N-(furan-2-ylmethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(c1ccc2c(c1)OCCO2)N(Cc1ccco1)C[C@H](O)c1ccccc1.
What is the InChIKey of N-(furan-2-ylmethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is AVTZBWORSVHBLF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21NO6S/c23-19(16-5-2-1-3-6-16)15-22(14-17-7-4-10-26-17)29(24,25)18-8-9-20-21(13-18)28-12-11-27-20/h1-10,13,19,23H,11-12,14-15H2/t19-/m0/s1.
What are the key properties of N-(furan-2-ylmethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(furan-2-ylmethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 415.47 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 2477033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).