N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromothiophene-2-sulfonamide

C12H11BrN2O4S2 — CID 61457929

IUPACN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromothiophene-2-sulfonamide
SMILESNc1cc2c(cc1NS(=O)(=O)c1sccc1Br)OCCO2
InChIInChI=1S/C12H11BrN2O4S2/c13-7-1-4-20-12(7)21(16,17)15-9-6-11-10(5-8(9)14)18-2-3-19-11/h1,4-6,15H,2-3,14H2
InChIKeyDGUMJYKBZAUDIL-UHFFFAOYSA-N
MW391.27 g/mol
LogP2.66
Rot. Bonds3

About N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromothiophene-2-sulfonamide

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromothiophene-2-sulfonamide (PubChem CID 61457929) has the molecular formula C12H11BrN2O4S2 and a molecular weight of 391.27 g/mol. Its IUPAC name is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromothiophene-2-sulfonamide
PubChem CID61457929
Molecular FormulaC12H11BrN2O4S2
Molecular Weight391.27 g/mol
Exact Mass389.93
IUPAC NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromothiophene-2-sulfonamide
SMILESNc1cc2c(cc1NS(=O)(=O)c1sccc1Br)OCCO2
InChIInChI=1S/C12H11BrN2O4S2/c13-7-1-4-20-12(7)21(16,17)15-9-6-11-10(5-8(9)14)18-2-3-19-11/h1,4-6,15H,2-3,14H2
InChIKeyDGUMJYKBZAUDIL-UHFFFAOYSA-N
XLogP2.66
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-4-fluorophenyl)-3-bromothiophene-2-sulfonamide
CID 54947239
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 43550629
N-(4-amino-2-methylphenyl)-3-bromothiophene-2-sulfonamide
CID 54947088
3-bromo-N-(2,4,5-trichlorophenyl)thiophene-2-sulfonamide
CID 61456145
6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 114804542
3-bromo-N-(2-methyl-5-sulfamoylphenyl)thiophene-2-sulfonamide
CID 61063182
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)benzenesulfonamide
CID 17477626
3-bromo-N-(4-bromo-2,3-dichlorophenyl)thiophene-2-sulfonamide
CID 107792932
N-[2-(aminomethyl)phenyl]-3-bromothiophene-2-sulfonamide
CID 64894470
N-(5-amino-4-methyl-2-pyridinyl)-3-bromothiophene-2-sulfonamide
CID 54947505
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrazole-3-sulfonamide
CID 104709410
3-bromo-N-(3-bromo-2-hydroxyphenyl)thiophene-2-sulfonamide
CID 81495157

Frequently Asked Questions

What is the IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromothiophene-2-sulfonamide?
The IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromothiophene-2-sulfonamide (CID 61457929) is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromothiophene-2-sulfonamide.
What is the SMILES notation for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromothiophene-2-sulfonamide?
The canonical SMILES for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromothiophene-2-sulfonamide is Nc1cc2c(cc1NS(=O)(=O)c1sccc1Br)OCCO2.
What is the InChIKey of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromothiophene-2-sulfonamide?
The InChIKey is DGUMJYKBZAUDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4S2/c13-7-1-4-20-12(7)21(16,17)15-9-6-11-10(5-8(9)14)18-2-3-19-11/h1,4-6,15H,2-3,14H2.
What are the key properties of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromothiophene-2-sulfonamide?
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromothiophene-2-sulfonamide has a molecular weight of 391.27 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromothiophene-2-sulfonamide is sourced from PubChem (CID 61457929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).