2,3-dihydro-1,4-benzodioxin-3-ylmethyl N-[(4-methylphenyl)-methylsulfonylcarbamoyl]carbamate

C19H20N2O7S — CID 4058856

IUPAC2,3-dihydro-1,4-benzodioxin-3-ylmethyl N-[(4-methylphenyl)-methylsulfonylcarbamoyl]carbamate
SMILESCc1ccc(N(C(=O)NC(=O)OCC2COc3ccccc3O2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H20N2O7S/c1-13-7-9-14(10-8-13)21(29(2,24)25)18(22)20-19(23)27-12-15-11-26-16-5-3-4-6-17(16)28-15/h3-10,15H,11-12H2,1-2H3,(H,20,22,23)
InChIKeyIPPQYAGZDNFWFP-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.45
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N-[(4-methylphenyl)-methylsulfonylcarbamoyl]carbamate

2,3-dihydro-1,4-benzodioxin-3-ylmethyl N-[(4-methylphenyl)-methylsulfonylcarbamoyl]carbamate (PubChem CID 4058856) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N-[(4-methylphenyl)-methylsulfonylcarbamoyl]carbamate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-ylmethyl N-[(4-methylphenyl)-methylsulfonylcarbamoyl]carbamate
PubChem CID4058856
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-ylmethyl N-[(4-methylphenyl)-methylsulfonylcarbamoyl]carbamate
SMILESCc1ccc(N(C(=O)NC(=O)OCC2COc3ccccc3O2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H20N2O7S/c1-13-7-9-14(10-8-13)21(29(2,24)25)18(22)20-19(23)27-12-15-11-26-16-5-3-4-6-17(16)28-15/h3-10,15H,11-12H2,1-2H3,(H,20,22,23)
InChIKeyIPPQYAGZDNFWFP-UHFFFAOYSA-N
XLogP2.45
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
(6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 134174574
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 125076312
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133250505
ethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate
CID 141377098
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 97061510
ethane;(3S)-3-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 91396275
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125075136
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]propanoic acid
CID 61455060
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-methylsulfonylpropanamide
CID 51080559
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N-[(4-methylphenyl)-methylsulfonylcarbamoyl]carbamate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N-[(4-methylphenyl)-methylsulfonylcarbamoyl]carbamate (CID 4058856) is 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N-[(4-methylphenyl)-methylsulfonylcarbamoyl]carbamate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N-[(4-methylphenyl)-methylsulfonylcarbamoyl]carbamate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N-[(4-methylphenyl)-methylsulfonylcarbamoyl]carbamate is Cc1ccc(N(C(=O)NC(=O)OCC2COc3ccccc3O2)S(C)(=O)=O)cc1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N-[(4-methylphenyl)-methylsulfonylcarbamoyl]carbamate?
The InChIKey is IPPQYAGZDNFWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-13-7-9-14(10-8-13)21(29(2,24)25)18(22)20-19(23)27-12-15-11-26-16-5-3-4-6-17(16)28-15/h3-10,15H,11-12H2,1-2H3,(H,20,22,23).
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N-[(4-methylphenyl)-methylsulfonylcarbamoyl]carbamate?
2,3-dihydro-1,4-benzodioxin-3-ylmethyl N-[(4-methylphenyl)-methylsulfonylcarbamoyl]carbamate has a molecular weight of 420.44 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N-[(4-methylphenyl)-methylsulfonylcarbamoyl]carbamate is sourced from PubChem (CID 4058856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).