N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide

C15H13BrN2O6S — CID 4824350

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(cc2Br)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrN2O6S/c1-9-2-3-10(6-13(9)18(19)20)25(21,22)17-12-8-15-14(7-11(12)16)23-4-5-24-15/h2-3,6-8,17H,4-5H2,1H3
InChIKeyPNBNQCCNJWDEQT-UHFFFAOYSA-N
MW429.25 g/mol
LogP3.24
Rot. Bonds4

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 4824350) has the molecular formula C15H13BrN2O6S and a molecular weight of 429.25 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID4824350
Molecular FormulaC15H13BrN2O6S
Molecular Weight429.25 g/mol
Exact Mass427.97
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(cc2Br)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrN2O6S/c1-9-2-3-10(6-13(9)18(19)20)25(21,22)17-12-8-15-14(7-11(12)16)23-4-5-24-15/h2-3,6-8,17H,4-5H2,1H3
InChIKeyPNBNQCCNJWDEQT-UHFFFAOYSA-N
XLogP3.24
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 53.24
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-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4824317
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)benzenesulfonamide
CID 17477626
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 26964949
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 26964948
N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 563423
N-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 4124163
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxin-7-yl]benzenesulfonamide
CID 70139059
4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide
CID 169371408
N-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 87933653
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-benzodioxole-5-sulfonamide
CID 110778061
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide (CID 4824350) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Br)OCCO3)cc1[N+](=O)[O-].
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is PNBNQCCNJWDEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O6S/c1-9-2-3-10(6-13(9)18(19)20)25(21,22)17-12-8-15-14(7-11(12)16)23-4-5-24-15/h2-3,6-8,17H,4-5H2,1H3.
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 429.25 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4824350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).