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

C16H15BrN2O5S — CID 4820031

IUPACN'-(4-bromo-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1cc(S(=O)(=O)NNC(=O)C2COc3ccccc3O2)ccc1Br
InChIInChI=1S/C16H15BrN2O5S/c1-10-8-11(6-7-12(10)17)25(21,22)19-18-16(20)15-9-23-13-4-2-3-5-14(13)24-15/h2-8,15,19H,9H2,1H3,(H,18,20)
InChIKeyDIJSTWNRXVFSNO-UHFFFAOYSA-N
MW427.28 g/mol
LogP1.91
Rot. Bonds4

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

N'-(4-bromo-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 4820031) has the molecular formula C16H15BrN2O5S and a molecular weight of 427.28 g/mol. Its IUPAC name is N'-(4-bromo-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(4-bromo-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID4820031
Molecular FormulaC16H15BrN2O5S
Molecular Weight427.28 g/mol
Exact Mass425.99
IUPAC NameN'-(4-bromo-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1cc(S(=O)(=O)NNC(=O)C2COc3ccccc3O2)ccc1Br
InChIInChI=1S/C16H15BrN2O5S/c1-10-8-11(6-7-12(10)17)25(21,22)19-18-16(20)15-9-23-13-4-2-3-5-14(13)24-15/h2-8,15,19H,9H2,1H3,(H,18,20)
InChIKeyDIJSTWNRXVFSNO-UHFFFAOYSA-N
XLogP1.91
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 51.91
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

(3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2697098
N'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 71903623
N'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3143898
(3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7940877
(3S)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8504598
(3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8504581
(3R)-N'-(4-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7940854
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42888339
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-(4-bromo-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 4820031) is N'-(4-bromo-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-(4-bromo-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-(4-bromo-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is Cc1cc(S(=O)(=O)NNC(=O)C2COc3ccccc3O2)ccc1Br.
What is the InChIKey of N'-(4-bromo-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is DIJSTWNRXVFSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O5S/c1-10-8-11(6-7-12(10)17)25(21,22)19-18-16(20)15-9-23-13-4-2-3-5-14(13)24-15/h2-8,15,19H,9H2,1H3,(H,18,20).
What are the key properties of N'-(4-bromo-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-(4-bromo-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 427.28 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 4820031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).