4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H20N2O6S — CID 43061482

IUPAC4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOCCOc1ccc(S(=O)(=O)N2CC(C(N)=O)Oc3ccccc32)cc1
InChIInChI=1S/C18H20N2O6S/c1-24-10-11-25-13-6-8-14(9-7-13)27(22,23)20-12-17(18(19)21)26-16-5-3-2-4-15(16)20/h2-9,17H,10-12H2,1H3,(H2,19,21)
InChIKeyXNPNKGISTMLGQP-UHFFFAOYSA-N
MW392.43 g/mol
LogP1.15
Rot. Bonds7

About 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43061482) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43061482
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOCCOc1ccc(S(=O)(=O)N2CC(C(N)=O)Oc3ccccc32)cc1
InChIInChI=1S/C18H20N2O6S/c1-24-10-11-25-13-6-8-14(9-7-13)27(22,23)20-12-17(18(19)21)26-16-5-3-2-4-15(16)20/h2-9,17H,10-12H2,1H3,(H2,19,21)
InChIKeyXNPNKGISTMLGQP-UHFFFAOYSA-N
XLogP1.15
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42942238
4-(benzenesulfonyl)-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133229172
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064240
(2S)-4-(4-methoxyphenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 26008329
4-(benzenesulfonyl)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133240432
4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133231278
(2S)-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569575
N-(2-ethylphenyl)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096828
4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 155944113
(2R)-4-(benzenesulfonyl)-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080058
N-[2-(3-chloro-4-methylphenoxy)ethyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133240399
methyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125050759

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43061482) is 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COCCOc1ccc(S(=O)(=O)N2CC(C(N)=O)Oc3ccccc32)cc1.
What is the InChIKey of 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is XNPNKGISTMLGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-24-10-11-25-13-6-8-14(9-7-13)27(22,23)20-12-17(18(19)21)26-16-5-3-2-4-15(16)20/h2-9,17H,10-12H2,1H3,(H2,19,21).
What are the key properties of 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43061482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).