(3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C18H17BrN2O4S — CID 2126886

IUPAC(3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1cc(Br)ccc1SCC(=O)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H17BrN2O4S/c1-11-8-12(19)6-7-16(11)26-10-17(22)20-21-18(23)15-9-24-13-4-2-3-5-14(13)25-15/h2-8,15H,9-10H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKeyYGJNPLRTLVKHKS-HNNXBMFYSA-N
MW437.32 g/mol
LogP2.84
Rot. Bonds4

About (3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 2126886) has the molecular formula C18H17BrN2O4S and a molecular weight of 437.32 g/mol. Its IUPAC name is (3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID2126886
Molecular FormulaC18H17BrN2O4S
Molecular Weight437.32 g/mol
Exact Mass436.01
IUPAC Name(3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1cc(Br)ccc1SCC(=O)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H17BrN2O4S/c1-11-8-12(19)6-7-16(11)26-10-17(22)20-21-18(23)15-9-24-13-4-2-3-5-14(13)25-15/h2-8,15H,9-10H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKeyYGJNPLRTLVKHKS-HNNXBMFYSA-N
XLogP2.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 52.84
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'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8763529
2-[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55332295
N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55359051
(3S)-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 32836414
N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 24664024
N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55332469
(3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 1095625
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708771
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519
(3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7728635
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9373992
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8982802

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 2126886) is (3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is Cc1cc(Br)ccc1SCC(=O)NNC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is YGJNPLRTLVKHKS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17BrN2O4S/c1-11-8-12(19)6-7-16(11)26-10-17(22)20-21-18(23)15-9-24-13-4-2-3-5-14(13)25-15/h2-8,15H,9-10H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1.
What are the key properties of (3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 437.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 2126886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).