(3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C19H20N2O5S — CID 7940877

IUPAC(3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc2c(c1)CCCC2)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H20N2O5S/c22-19(18-12-25-16-7-3-4-8-17(16)26-18)20-21-27(23,24)15-10-9-13-5-1-2-6-14(13)11-15/h3-4,7-11,18,21H,1-2,5-6,12H2,(H,20,22)/t18-/m0/s1
InChIKeyGQPMOAJVCOGABI-SFHVURJKSA-N
MW388.45 g/mol
LogP1.71
Rot. Bonds4

About (3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 7940877) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is (3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID7940877
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name(3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc2c(c1)CCCC2)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H20N2O5S/c22-19(18-12-25-16-7-3-4-8-17(16)26-18)20-21-27(23,24)15-10-9-13-5-1-2-6-14(13)11-15/h3-4,7-11,18,21H,1-2,5-6,12H2,(H,20,22)/t18-/m0/s1
InChIKeyGQPMOAJVCOGABI-SFHVURJKSA-N
XLogP1.71
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.71
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'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8504598
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
(3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8504581
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
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797596
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
2,3-dihydro-1,4-benzodioxin-3-yl(2,3-dihydro-1H-inden-5-yl)methanone
CID 43161080
2-fluoro-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)benzohydrazide
CID 8523938
N'-(2-cyclohexylideneacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 60574660

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 7940877) is (3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(NNS(=O)(=O)c1ccc2c(c1)CCCC2)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is GQPMOAJVCOGABI-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20N2O5S/c22-19(18-12-25-16-7-3-4-8-17(16)26-18)20-21-27(23,24)15-10-9-13-5-1-2-6-14(13)11-15/h3-4,7-11,18,21H,1-2,5-6,12H2,(H,20,22)/t18-/m0/s1.
What are the key properties of (3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 388.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 7940877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).