ethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate

C16H22N2O6S — CID 97458335

IUPACethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCCCS(=O)(=O)Nc1ccc2c(c1)O[C@@](C)(C(=O)OCC)C(=O)N2
InChIInChI=1S/C16H22N2O6S/c1-4-6-9-25(21,22)18-11-7-8-12-13(10-11)24-16(3,14(19)17-12)15(20)23-5-2/h7-8,10,18H,4-6,9H2,1-3H3,(H,17,19)/t16-/m1/s1
InChIKeyITVMEUVWHVOSOU-MRXNPFEDSA-N
MW370.43 g/mol
LogP1.88
Rot. Bonds7

About ethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate

ethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (PubChem CID 97458335) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
PubChem CID97458335
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Nameethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCCCS(=O)(=O)Nc1ccc2c(c1)O[C@@](C)(C(=O)OCC)C(=O)N2
InChIInChI=1S/C16H22N2O6S/c1-4-6-9-25(21,22)18-11-7-8-12-13(10-11)24-16(3,14(19)17-12)15(20)23-5-2/h7-8,10,18H,4-6,9H2,1-3H3,(H,17,19)/t16-/m1/s1
InChIKeyITVMEUVWHVOSOU-MRXNPFEDSA-N
XLogP1.88
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-7-[(2,3-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 97457841
ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10869676
ethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 97457860
N-(3-oxo-4H-1,4-benzoxazin-6-yl)butane-1-sulfonamide
CID 110778091
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide
CID 40957304
N-(3-hydroxy-4-methylphenyl)butane-1-sulfonamide
CID 64794580
methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10944406
N-(1H-indol-6-yl)butane-1-sulfonamide
CID 110730847
methyl 6-(butylsulfonylamino)-3,4-dihydro-2H-chromene-2-carboxylate
CID 54247289
N-(4-ethoxy-3-fluorophenyl)butane-1-sulfonamide
CID 110777401
N-(3-aminophenyl)butane-1-sulfonamide
CID 16778445
N-[4-(butylsulfonylamino)phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119800492

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (CID 97458335) is ethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is CCCCS(=O)(=O)Nc1ccc2c(c1)O[C@@](C)(C(=O)OCC)C(=O)N2.
What is the InChIKey of ethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The InChIKey is ITVMEUVWHVOSOU-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-4-6-9-25(21,22)18-11-7-8-12-13(10-11)24-16(3,14(19)17-12)15(20)23-5-2/h7-8,10,18H,4-6,9H2,1-3H3,(H,17,19)/t16-/m1/s1.
What are the key properties of ethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
ethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 97458335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).