N'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C15H13BrN2O5S — CID 71903623

IUPACN'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc(Br)cc1)C1COc2ccccc2O1
InChIInChI=1S/C15H13BrN2O5S/c16-10-5-7-11(8-6-10)24(20,21)18-17-15(19)14-9-22-12-3-1-2-4-13(12)23-14/h1-8,14,18H,9H2,(H,17,19)
InChIKeyDYUDSPSZMCDDKC-UHFFFAOYSA-N
MW413.25 g/mol
LogP1.60
Rot. Bonds4

About N'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

N'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 71903623) has the molecular formula C15H13BrN2O5S and a molecular weight of 413.25 g/mol. Its IUPAC name is N'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID71903623
Molecular FormulaC15H13BrN2O5S
Molecular Weight413.25 g/mol
Exact Mass411.97
IUPAC NameN'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc(Br)cc1)C1COc2ccccc2O1
InChIInChI=1S/C15H13BrN2O5S/c16-10-5-7-11(8-6-10)24(20,21)18-17-15(19)14-9-22-12-3-1-2-4-13(12)23-14/h1-8,14,18H,9H2,(H,17,19)
InChIKeyDYUDSPSZMCDDKC-UHFFFAOYSA-N
XLogP1.60
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3143898
N'-(4-bromo-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 4820031
(3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2697098
(3R)-N'-(4-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7940854
(3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8504581
(3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8504598
(3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7940877
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
N'-[1-(4-bromophenyl)cyclopentanecarbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55537635
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046
N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55332469
(3R)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8752942

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 71903623) is N'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(NNS(=O)(=O)c1ccc(Br)cc1)C1COc2ccccc2O1.
What is the InChIKey of N'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is DYUDSPSZMCDDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O5S/c16-10-5-7-11(8-6-10)24(20,21)18-17-15(19)14-9-22-12-3-1-2-4-13(12)23-14/h1-8,14,18H,9H2,(H,17,19).
What are the key properties of N'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 413.25 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 71903623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).