6-ethylsulfonyl-N-(2-methoxyethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C15H22N2O7S2 — CID 3817476

IUPAC6-ethylsulfonyl-N-(2-methoxyethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCCOC)O2
InChIInChI=1S/C15H22N2O7S2/c1-4-26(21,22)11-5-6-13-12(9-11)17(25(3,19)20)10-14(24-13)15(18)16-7-8-23-2/h5-6,9,14H,4,7-8,10H2,1-3H3,(H,16,18)
InChIKeyVWKRUPZVCSQNTL-UHFFFAOYSA-N
MW406.48 g/mol
LogP-0.23
Rot. Bonds7

About 6-ethylsulfonyl-N-(2-methoxyethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-ethylsulfonyl-N-(2-methoxyethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 3817476) has the molecular formula C15H22N2O7S2 and a molecular weight of 406.48 g/mol. Its IUPAC name is 6-ethylsulfonyl-N-(2-methoxyethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-ethylsulfonyl-N-(2-methoxyethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID3817476
Molecular FormulaC15H22N2O7S2
Molecular Weight406.48 g/mol
Exact Mass406.09
IUPAC Name6-ethylsulfonyl-N-(2-methoxyethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCCOC)O2
InChIInChI=1S/C15H22N2O7S2/c1-4-26(21,22)11-5-6-13-12(9-11)17(25(3,19)20)10-14(24-13)15(18)16-7-8-23-2/h5-6,9,14H,4,7-8,10H2,1-3H3,(H,16,18)
InChIKeyVWKRUPZVCSQNTL-UHFFFAOYSA-N
XLogP-0.23
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(1-Piperidinylsulfonyl)-2H-1,4-benzoxazin-3(4H)-one
CID 4172058
6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one
CID 4916037
ethyl 6-(ethylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 4358874
N-(2-ethoxyphenyl)-3-[(4-methoxyphenyl)sulfonyl]propanamide
CID 3360803
N-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615770
3-Oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-sulfonic acid amide
CID 615071
N-[5-(ethylsulfonyl)-2-hydroxyphenyl]-2-phenoxyacetamide
CID 680610
2-[(2-ethoxyphenyl)(methylsulfonyl)amino]-N-(2-phenylthioethyl)acetamide
CID 2896970
6-(ethylsulfonyl)-4-(phenylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 3631016
ethyl 6-(ethylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 3696565
6-(ethylsulfonyl)-4-(methylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide
CID 3778576
ethyl 6-(ethylsulfonyl)-4-(phenylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 4263541

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-N-(2-methoxyethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-ethylsulfonyl-N-(2-methoxyethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 3817476) is 6-ethylsulfonyl-N-(2-methoxyethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-ethylsulfonyl-N-(2-methoxyethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-ethylsulfonyl-N-(2-methoxyethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCCOC)O2.
What is the InChIKey of 6-ethylsulfonyl-N-(2-methoxyethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is VWKRUPZVCSQNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O7S2/c1-4-26(21,22)11-5-6-13-12(9-11)17(25(3,19)20)10-14(24-13)15(18)16-7-8-23-2/h5-6,9,14H,4,7-8,10H2,1-3H3,(H,16,18).
What are the key properties of 6-ethylsulfonyl-N-(2-methoxyethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-ethylsulfonyl-N-(2-methoxyethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 406.48 g/mol, XLogP of -0.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-N-(2-methoxyethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 3817476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).