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

C18H18N2O6S — CID 91938313

IUPACethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2cc(NS(=O)(=O)c3ccccc3)ccc2NC1=O
InChIInChI=1S/C18H18N2O6S/c1-3-25-17(22)18(2)16(21)19-14-10-9-12(11-15(14)26-18)20-27(23,24)13-7-5-4-6-8-13/h4-11,20H,3H2,1-2H3,(H,19,21)
InChIKeyFNLFBGINPKZIJY-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.14
Rot. Bonds5

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

ethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (PubChem CID 91938313) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is ethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
PubChem CID91938313
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Nameethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2cc(NS(=O)(=O)c3ccccc3)ccc2NC1=O
InChIInChI=1S/C18H18N2O6S/c1-3-25-17(22)18(2)16(21)19-14-10-9-12(11-15(14)26-18)20-27(23,24)13-7-5-4-6-8-13/h4-11,20H,3H2,1-2H3,(H,19,21)
InChIKeyFNLFBGINPKZIJY-UHFFFAOYSA-N
XLogP2.14
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.14
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 (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 97458335
ethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 97457860
ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 43811078
ethyl (2S)-7-[(2,3-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 97457841
ethyl 2-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 91938286
ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10869676
ethyl 7-[(2,5-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 91938307
N-(3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepin-7-yl)benzenesulfonamide
CID 71602375
ethyl 2-[4-(benzenesulfonamido)phenyl]acetate
CID 23333624
diethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-phenyl-2,3-dihydro-1,3-benzoxazine-4,4-dicarboxylate
CID 139200949
methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 7170820
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-propylbenzenesulfonamide
CID 40957308

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (CID 91938313) is ethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1(C)Oc2cc(NS(=O)(=O)c3ccccc3)ccc2NC1=O.
What is the InChIKey of ethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The InChIKey is FNLFBGINPKZIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-3-25-17(22)18(2)16(21)19-14-10-9-12(11-15(14)26-18)20-27(23,24)13-7-5-4-6-8-13/h4-11,20H,3H2,1-2H3,(H,19,21).
What are the key properties of ethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
ethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 91938313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).