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

C16H15BrN2O6S — CID 2697098

IUPAC(3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCOc1ccc(S(=O)(=O)NNC(=O)[C@@H]2COc3ccccc3O2)cc1Br
InChIInChI=1S/C16H15BrN2O6S/c1-23-12-7-6-10(8-11(12)17)26(21,22)19-18-16(20)15-9-24-13-4-2-3-5-14(13)25-15/h2-8,15,19H,9H2,1H3,(H,18,20)/t15-/m0/s1
InChIKeyLIGPFBHRZXYQTH-HNNXBMFYSA-N
MW443.28 g/mol
LogP1.61
Rot. Bonds5

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

(3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 2697098) has the molecular formula C16H15BrN2O6S and a molecular weight of 443.28 g/mol. Its IUPAC name is (3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID2697098
Molecular FormulaC16H15BrN2O6S
Molecular Weight443.28 g/mol
Exact Mass441.98
IUPAC Name(3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCOc1ccc(S(=O)(=O)NNC(=O)[C@@H]2COc3ccccc3O2)cc1Br
InChIInChI=1S/C16H15BrN2O6S/c1-23-12-7-6-10(8-11(12)17)26(21,22)19-18-16(20)15-9-24-13-4-2-3-5-14(13)25-15/h2-8,15,19H,9H2,1H3,(H,18,20)/t15-/m0/s1
InChIKeyLIGPFBHRZXYQTH-HNNXBMFYSA-N
XLogP1.61
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-bromo-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 4820031
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
(3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238159
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3162267
4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 2112117
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 846491
N'-(3-methoxy-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 46671173

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 2697098) is (3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is COc1ccc(S(=O)(=O)NNC(=O)[C@@H]2COc3ccccc3O2)cc1Br.
What is the InChIKey of (3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is LIGPFBHRZXYQTH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15BrN2O6S/c1-23-12-7-6-10(8-11(12)17)26(21,22)19-18-16(20)15-9-24-13-4-2-3-5-14(13)25-15/h2-8,15,19H,9H2,1H3,(H,18,20)/t15-/m0/s1.
What are the key properties of (3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 443.28 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 2697098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).