N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-nitrophenyl)methanesulfonamide

C15H14N2O6S — CID 3751776

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14N2O6S/c18-17(19)13-4-2-1-3-11(13)10-24(20,21)16-12-5-6-14-15(9-12)23-8-7-22-14/h1-6,9,16H,7-8,10H2
InChIKeyLWZHCWHJFVXGFF-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.31
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-nitrophenyl)methanesulfonamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 3751776) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-nitrophenyl)methanesulfonamide
PubChem CID3751776
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14N2O6S/c18-17(19)13-4-2-1-3-11(13)10-24(20,21)16-12-5-6-14-15(9-12)23-8-7-22-14/h1-6,9,16H,7-8,10H2
InChIKeyLWZHCWHJFVXGFF-UHFFFAOYSA-N
XLogP2.31
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxyphenyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62022225
N-(9H-fluoren-2-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 4626592
1-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 83092877
N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1-sulfonamide
CID 60640203
1-(2-nitrophenyl)-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanesulfonamide
CID 5159145
N-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylphenyl)methanesulfonamide
CID 110726270
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1-sulfonamide
CID 54944704
1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide
CID 55246773
N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 2788662
N-[2-(dimethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 133061058
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 3734550

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-nitrophenyl)methanesulfonamide (CID 3751776) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-nitrophenyl)methanesulfonamide is O=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is LWZHCWHJFVXGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6S/c18-17(19)13-4-2-1-3-11(13)10-24(20,21)16-12-5-6-14-15(9-12)23-8-7-22-14/h1-6,9,16H,7-8,10H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-nitrophenyl)methanesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 350.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 3751776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).