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

C12H14N4O4S — CID 104709410

IUPACN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrazole-3-sulfonamide
SMILESCn1nccc1S(=O)(=O)Nc1cc2c(cc1N)OCCO2
InChIInChI=1S/C12H14N4O4S/c1-16-12(2-3-14-16)21(17,18)15-9-7-11-10(6-8(9)13)19-4-5-20-11/h2-3,6-7,15H,4-5,13H2,1H3
InChIKeyUKBHBRQPJQTINX-UHFFFAOYSA-N
MW310.34 g/mol
LogP0.57
Rot. Bonds3

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

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrazole-3-sulfonamide (PubChem CID 104709410) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrazole-3-sulfonamide
PubChem CID104709410
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrazole-3-sulfonamide
SMILESCn1nccc1S(=O)(=O)Nc1cc2c(cc1N)OCCO2
InChIInChI=1S/C12H14N4O4S/c1-16-12(2-3-14-16)21(17,18)15-9-7-11-10(6-8(9)13)19-4-5-20-11/h2-3,6-7,15H,4-5,13H2,1H3
InChIKeyUKBHBRQPJQTINX-UHFFFAOYSA-N
XLogP0.57
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 43550629
6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 114804542
N-(2-amino-4,6-dibromophenyl)-2-methylpyrazole-3-sulfonamide
CID 104709412
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103413868
N-(3-chloro-2-hydroxyphenyl)-2-methylpyrazole-3-sulfonamide
CID 115643661
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-sulfonamide
CID 60915947
N-[2-(1-aminoethyl)phenyl]-2-methylpyrazole-3-sulfonamide
CID 104709797
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromothiophene-2-sulfonamide
CID 61457929
N-(5-chloro-2-hydroxy-3-methylphenyl)-2-methylpyrazole-3-sulfonamide
CID 115663120
N-(6-chloro-2-methyl-3-pyridinyl)-2-methylpyrazole-3-sulfonamide
CID 107266789
N-(5-chloro-2-cyanophenyl)-2-methylpyrazole-3-sulfonamide
CID 104625509
5-methyl-3-[(2-methylpyrazol-3-yl)sulfonylamino]-1H-pyrrole-2-carboxylic acid
CID 113483146

Frequently Asked Questions

What is the IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrazole-3-sulfonamide?
The IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrazole-3-sulfonamide (CID 104709410) is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrazole-3-sulfonamide.
What is the SMILES notation for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrazole-3-sulfonamide?
The canonical SMILES for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrazole-3-sulfonamide is Cn1nccc1S(=O)(=O)Nc1cc2c(cc1N)OCCO2.
What is the InChIKey of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrazole-3-sulfonamide?
The InChIKey is UKBHBRQPJQTINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-16-12(2-3-14-16)21(17,18)15-9-7-11-10(6-8(9)13)19-4-5-20-11/h2-3,6-7,15H,4-5,13H2,1H3.
What are the key properties of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrazole-3-sulfonamide?
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrazole-3-sulfonamide has a molecular weight of 310.34 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 104709410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).