N-[1-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C22H27N3O6S — CID 42905268

IUPACN-[1-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1ccc(C(=O)NNC(=O)C(NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)c(C)c1
InChIInChI=1S/C22H27N3O6S/c1-13(2)20(22(27)24-23-21(26)17-7-5-14(3)11-15(17)4)25-32(28,29)16-6-8-18-19(12-16)31-10-9-30-18/h5-8,11-13,20,25H,9-10H2,1-4H3,(H,23,26)(H,24,27)
InChIKeySCRMZGBRXOJGBU-UHFFFAOYSA-N
MW461.54 g/mol
LogP1.84
Rot. Bonds6

About N-[1-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[1-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 42905268) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[1-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[1-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID42905268
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC NameN-[1-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1ccc(C(=O)NNC(=O)C(NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)c(C)c1
InChIInChI=1S/C22H27N3O6S/c1-13(2)20(22(27)24-23-21(26)17-7-5-14(3)11-15(17)4)25-32(28,29)16-6-8-18-19(12-16)31-10-9-30-18/h5-8,11-13,20,25H,9-10H2,1-4H3,(H,23,26)(H,24,27)
InChIKeySCRMZGBRXOJGBU-UHFFFAOYSA-N
XLogP1.84
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(4-fluoro-2-methylphenyl)-3-methylbutanamide
CID 3277210
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 41295496
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide
CID 2117787
(2R)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101289
(2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101288
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 5042428
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
(2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462966
(2S)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462964
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 30478931
(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide
CID 122178463

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[1-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 42905268) is N-[1-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[1-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[1-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1ccc(C(=O)NNC(=O)C(NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)c(C)c1.
What is the InChIKey of N-[1-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is SCRMZGBRXOJGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-13(2)20(22(27)24-23-21(26)17-7-5-14(3)11-15(17)4)25-32(28,29)16-6-8-18-19(12-16)31-10-9-30-18/h5-8,11-13,20,25H,9-10H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of N-[1-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[1-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 461.54 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 42905268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).