(3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C25H32N2O6S — CID 59016625

IUPAC(3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)O[C@@H](CS(C)(=O)=O)CO3)C(C)(C)C)c1
InChIInChI=1S/C25H32N2O6S/c1-15-10-16(2)12-18(11-15)24(29)27(25(4,5)6)26-23(28)20-8-9-21-22(17(20)3)33-19(13-32-21)14-34(7,30)31/h8-12,19H,13-14H2,1-7H3,(H,26,28)/t19-/m1/s1
InChIKeyFACAKJVCZXQFEL-LJQANCHMSA-N
MW488.61 g/mol
LogP3.38
Rot. Bonds4

About (3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

(3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 59016625) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is (3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID59016625
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name(3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)O[C@@H](CS(C)(=O)=O)CO3)C(C)(C)C)c1
InChIInChI=1S/C25H32N2O6S/c1-15-10-16(2)12-18(11-15)24(29)27(25(4,5)6)26-23(28)20-8-9-21-22(17(20)3)33-19(13-32-21)14-34(7,30)31/h8-12,19H,13-14H2,1-7H3,(H,26,28)/t19-/m1/s1
InChIKeyFACAKJVCZXQFEL-LJQANCHMSA-N
XLogP3.38
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-tert-butyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-N'-(3,5-dimethylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 10098811
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 10320145
3-(2-aminoethyl)-N'-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;3,5-dimethylbenzoic acid
CID 157276371
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide
CID 50940762
N'-tert-butyl-5-chloro-N'-(3,5-dimethylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide
CID 69294857
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide
CID 69298480
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 101222391
N'-tert-butyl-2,4-dimethyl-N'-(3-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-carbohydrazide
CID 42600481
N-tert-butyl-N'-(2-chlorobenzoyl)-3,5-dimethylbenzohydrazide
CID 118974776
N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide
CID 90442157
N'-tert-butyl-3-(cyanomethoxy)-N'-(3,5-dimethylbenzoyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 90408042
N'-(3,5-dimethylbenzoyl)-1-hydroxy-6-methyl-N'-propan-2-yl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide
CID 86282066

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of (3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 59016625) is (3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for (3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for (3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)O[C@@H](CS(C)(=O)=O)CO3)C(C)(C)C)c1.
What is the InChIKey of (3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is FACAKJVCZXQFEL-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-15-10-16(2)12-18(11-15)24(29)27(25(4,5)6)26-23(28)20-8-9-21-22(17(20)3)33-19(13-32-21)14-34(7,30)31/h8-12,19H,13-14H2,1-7H3,(H,26,28)/t19-/m1/s1.
What are the key properties of (3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
(3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 488.61 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 59016625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).