N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide

C19H21FN2O5S — CID 100583862

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)NC[C@@H]1COc2ccccc2O1)Cc1ccccc1F
InChIInChI=1S/C19H21FN2O5S/c1-28(24,25)22(11-14-6-2-3-7-16(14)20)12-19(23)21-10-15-13-26-17-8-4-5-9-18(17)27-15/h2-9,15H,10-13H2,1H3,(H,21,23)/t15-/m1/s1
InChIKeyLNKJFGUWEVOGAT-OAHLLOKOSA-N
MW408.45 g/mol
LogP1.54
Rot. Bonds7

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide (PubChem CID 100583862) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide
PubChem CID100583862
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)NC[C@@H]1COc2ccccc2O1)Cc1ccccc1F
InChIInChI=1S/C19H21FN2O5S/c1-28(24,25)22(11-14-6-2-3-7-16(14)20)12-19(23)21-10-15-13-26-17-8-4-5-9-18(17)27-15/h2-9,15H,10-13H2,1H3,(H,21,23)/t15-/m1/s1
InChIKeyLNKJFGUWEVOGAT-OAHLLOKOSA-N
XLogP1.54
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide with MolForge

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Related Compounds

2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076647
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 113150938
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-fluorophenyl)methyl-prop-2-enylamino]acetamide
CID 55909662
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250500
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125073074
2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125075099
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 100579289
2-[(2-bromophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 24534428
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide
CID 133250386
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 133250353
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125072567

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide (CID 100583862) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide is CS(=O)(=O)N(CC(=O)NC[C@@H]1COc2ccccc2O1)Cc1ccccc1F.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide?
The InChIKey is LNKJFGUWEVOGAT-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-28(24,25)22(11-14-6-2-3-7-16(14)20)12-19(23)21-10-15-13-26-17-8-4-5-9-18(17)27-15/h2-9,15H,10-13H2,1H3,(H,21,23)/t15-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide has a molecular weight of 408.45 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide is sourced from PubChem (CID 100583862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).