6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide

C12H17N3O6S2 — CID 3778576

IUPAC6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
SMILESCCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NN)O2
InChIInChI=1S/C12H17N3O6S2/c1-3-23(19,20)8-4-5-10-9(6-8)15(22(2,17)18)7-11(21-10)12(16)14-13/h4-6,11H,3,7,13H2,1-2H3,(H,14,16)
InChIKeyVLQUROIGJHGFHJ-UHFFFAOYSA-N
MW363.42 g/mol
LogP-1.00
Rot. Bonds4

About 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide

6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide (PubChem CID 3778576) has the molecular formula C12H17N3O6S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide.

Molecular Properties

Compound Name6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
PubChem CID3778576
Molecular FormulaC12H17N3O6S2
Molecular Weight363.42 g/mol
Exact Mass363.06
IUPAC Name6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
SMILESCCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NN)O2
InChIInChI=1S/C12H17N3O6S2/c1-3-23(19,20)8-4-5-10-9(6-8)15(22(2,17)18)7-11(21-10)12(16)14-13/h4-6,11H,3,7,13H2,1-2H3,(H,14,16)
InChIKeyVLQUROIGJHGFHJ-UHFFFAOYSA-N
XLogP-1.00
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(1-Piperidinylsulfonyl)-2H-1,4-benzoxazin-3(4H)-one
CID 4172058
ethyl 6-(ethylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 4358874
ethyl 6-(ethylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 3696565
6-(ethylsulfonyl)-N-(2-methoxyethyl)-4-(methylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 3817476
ethyl 6-(ethylsulfonyl)-4-(phenylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 4263541
N-cyclohexyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
CID 20909828
6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 20909846
6-(ethylsulfonyl)-2-(2-hydroxyethyl)-2H-1,4-benzoxazin-3(4H)-one
CID 2766244
6-(azepane-1-sulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 22548236
N-(3-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
CID 20909838
N-(4-fluorophenyl)-3-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 20909839
N-(4-Ethoxyphenyl)-3-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-YL)sulfonyl]butanamide
CID 20909845

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
The IUPAC name of 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide (CID 3778576) is 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide.
What is the SMILES notation for 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
The canonical SMILES for 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide is CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NN)O2.
What is the InChIKey of 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
The InChIKey is VLQUROIGJHGFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O6S2/c1-3-23(19,20)8-4-5-10-9(6-8)15(22(2,17)18)7-11(21-10)12(16)14-13/h4-6,11H,3,7,13H2,1-2H3,(H,14,16).
What are the key properties of 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide has a molecular weight of 363.42 g/mol, XLogP of -1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide is sourced from PubChem (CID 3778576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).