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

C16H16N2O5S — CID 3143898

IUPACN'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C16H16N2O5S/c1-11-6-8-12(9-7-11)24(20,21)18-17-16(19)15-10-22-13-4-2-3-5-14(13)23-15/h2-9,15,18H,10H2,1H3,(H,17,19)
InChIKeyNIBQRUYVQIQXHJ-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.14
Rot. Bonds4

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

N'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 3143898) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is N'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID3143898
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC NameN'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C16H16N2O5S/c1-11-6-8-12(9-7-11)24(20,21)18-17-16(19)15-10-22-13-4-2-3-5-14(13)23-15/h2-9,15,18H,10H2,1H3,(H,17,19)
InChIKeyNIBQRUYVQIQXHJ-UHFFFAOYSA-N
XLogP1.14
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.14
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-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 71903623
N'-(4-bromo-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 4820031
(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
(3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2697098
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8785571
(3R)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8752942
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
2,3-dihydro-1,4-benzodioxin-3-yl-(4-methylphenyl)methanone
CID 43338806

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 3143898) is N'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is Cc1ccc(S(=O)(=O)NNC(=O)C2COc3ccccc3O2)cc1.
What is the InChIKey of N'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is NIBQRUYVQIQXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-11-6-8-12(9-7-11)24(20,21)18-17-16(19)15-10-22-13-4-2-3-5-14(13)23-15/h2-9,15,18H,10H2,1H3,(H,17,19).
What are the key properties of N'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 348.38 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 3143898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).