ethyl 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C14H19NO7S2 — CID 3535885

IUPACethyl 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(S(C)(=O)=O)c2cc(S(=O)(=O)CC)ccc2O1
InChIInChI=1S/C14H19NO7S2/c1-4-21-14(16)13-9-15(23(3,17)18)11-8-10(24(19,20)5-2)6-7-12(11)22-13/h6-8,13H,4-5,9H2,1-3H3
InChIKeyMIZPAOKAXHOLND-UHFFFAOYSA-N
MW377.44 g/mol
LogP0.57
Rot. Bonds5

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

ethyl 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 3535885) has the molecular formula C14H19NO7S2 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID3535885
Molecular FormulaC14H19NO7S2
Molecular Weight377.44 g/mol
Exact Mass377.06
IUPAC Nameethyl 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(S(C)(=O)=O)c2cc(S(=O)(=O)CC)ccc2O1
InChIInChI=1S/C14H19NO7S2/c1-4-21-14(16)13-9-15(23(3,17)18)11-8-10(24(19,20)5-2)6-7-12(11)22-13/h6-8,13H,4-5,9H2,1-3H3
InChIKeyMIZPAOKAXHOLND-UHFFFAOYSA-N
XLogP0.57
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 1482151
ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 3773237
6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 3730764
ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate
CID 43920615
ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083
ethyl 3-[[(2R)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 94021787
6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924699
ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 92646712
ethyl 2-methyl-3-[[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 94021843
ethyl (2S)-6-(2-methoxy-2-oxoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 1485742
ethyl (2R)-5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 98113436
ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 54450342

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 3535885) is ethyl 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1CN(S(C)(=O)=O)c2cc(S(=O)(=O)CC)ccc2O1.
What is the InChIKey of ethyl 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is MIZPAOKAXHOLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO7S2/c1-4-21-14(16)13-9-15(23(3,17)18)11-8-10(24(19,20)5-2)6-7-12(11)22-13/h6-8,13H,4-5,9H2,1-3H3.
What are the key properties of ethyl 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
ethyl 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 3535885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).