ethyl 6-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C20H23NO7S2 — CID 3824728

IUPACethyl 6-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(S(=O)(=O)CC)ccc2O1
InChIInChI=1S/C20H23NO7S2/c1-4-27-20(22)19-13-21(30(25,26)15-8-6-14(3)7-9-15)17-12-16(29(23,24)5-2)10-11-18(17)28-19/h6-12,19H,4-5,13H2,1-3H3
InChIKeyOWGSIUNSEKGGPX-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.31
Rot. Bonds6

About ethyl 6-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

ethyl 6-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 3824728) has the molecular formula C20H23NO7S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 6-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID3824728
Molecular FormulaC20H23NO7S2
Molecular Weight453.54 g/mol
Exact Mass453.09
IUPAC Nameethyl 6-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(S(=O)(=O)CC)ccc2O1
InChIInChI=1S/C20H23NO7S2/c1-4-27-20(22)19-13-21(30(25,26)15-8-6-14(3)7-9-15)17-12-16(29(23,24)5-2)10-11-18(17)28-19/h6-12,19H,4-5,13H2,1-3H3
InChIKeyOWGSIUNSEKGGPX-UHFFFAOYSA-N
XLogP2.31
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 6-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 3824728) is ethyl 6-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 6-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 6-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(S(=O)(=O)CC)ccc2O1.
What is the InChIKey of ethyl 6-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is OWGSIUNSEKGGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7S2/c1-4-27-20(22)19-13-21(30(25,26)15-8-6-14(3)7-9-15)17-12-16(29(23,24)5-2)10-11-18(17)28-19/h6-12,19H,4-5,13H2,1-3H3.
What are the key properties of ethyl 6-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
ethyl 6-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 3824728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).