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

C19H21NO7S2 — CID 4263541

IUPACethyl 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccccc2)c2cc(S(=O)(=O)CC)ccc2O1
InChIInChI=1S/C19H21NO7S2/c1-3-26-19(21)18-13-20(29(24,25)14-8-6-5-7-9-14)16-12-15(28(22,23)4-2)10-11-17(16)27-18/h5-12,18H,3-4,13H2,1-2H3
InChIKeyIQAZOMUKNQTZMX-UHFFFAOYSA-N
MW439.51 g/mol
LogP2.00
Rot. Bonds6

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

ethyl 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 4263541) has the molecular formula C19H21NO7S2 and a molecular weight of 439.51 g/mol. Its IUPAC name is ethyl 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID4263541
Molecular FormulaC19H21NO7S2
Molecular Weight439.51 g/mol
Exact Mass439.08
IUPAC Nameethyl 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccccc2)c2cc(S(=O)(=O)CC)ccc2O1
InChIInChI=1S/C19H21NO7S2/c1-3-26-19(21)18-13-20(29(24,25)14-8-6-5-7-9-14)16-12-15(28(22,23)4-2)10-11-17(16)27-18/h5-12,18H,3-4,13H2,1-2H3
InChIKeyIQAZOMUKNQTZMX-UHFFFAOYSA-N
XLogP2.00
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 6-(ethylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 4358874
6-(ethylsulfonyl)-4-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 3480096
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
methyl 2-{4-[(4-methoxyphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetate
CID 3731026
6-(ethylsulfonyl)-4-(methylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide
CID 3778576
6-(ethylsulfonyl)-N-(2-methoxyethyl)-4-(methylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 3817476
ethyl 6-(ethylsulfonyl)-4-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 3824728
N-cyclohexyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
CID 20909828
6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 20909846
ethyl 6-(ethylsulfonyl)-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 3821317
Ethyl 4-tosyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-2-carboxylate
CID 4714723

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 4263541) is ethyl 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1CN(S(=O)(=O)c2ccccc2)c2cc(S(=O)(=O)CC)ccc2O1.
What is the InChIKey of ethyl 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is IQAZOMUKNQTZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7S2/c1-3-26-19(21)18-13-20(29(24,25)14-8-6-5-7-9-14)16-12-15(28(22,23)4-2)10-11-17(16)27-18/h5-12,18H,3-4,13H2,1-2H3.
What are the key properties of ethyl 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
ethyl 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 4263541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).