ethyl 2-fluoro-4-[[4-(5-fluoro-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoate

C25H22F2N2O6S — CID 66789360

IUPACethyl 2-fluoro-4-[[4-(5-fluoro-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cc(F)ccc2C)CCO3)cc1F
InChIInChI=1S/C25H22F2N2O6S/c1-3-34-25(31)19-8-7-18(14-20(19)27)28-24(30)16-5-9-22-21(12-16)29(10-11-35-22)36(32,33)23-13-17(26)6-4-15(23)2/h4-9,12-14H,3,10-11H2,1-2H3,(H,28,30)
InChIKeyOCOSRDGJTXHLRH-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.29
Rot. Bonds6

About ethyl 2-fluoro-4-[[4-(5-fluoro-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoate

ethyl 2-fluoro-4-[[4-(5-fluoro-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoate (PubChem CID 66789360) has the molecular formula C25H22F2N2O6S and a molecular weight of 516.52 g/mol. Its IUPAC name is ethyl 2-fluoro-4-[[4-(5-fluoro-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-[[4-(5-fluoro-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoate
PubChem CID66789360
Molecular FormulaC25H22F2N2O6S
Molecular Weight516.52 g/mol
Exact Mass516.12
IUPAC Nameethyl 2-fluoro-4-[[4-(5-fluoro-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cc(F)ccc2C)CCO3)cc1F
InChIInChI=1S/C25H22F2N2O6S/c1-3-34-25(31)19-8-7-18(14-20(19)27)28-24(30)16-5-9-22-21(12-16)29(10-11-35-22)36(32,33)23-13-17(26)6-4-15(23)2/h4-9,12-14H,3,10-11H2,1-2H3,(H,28,30)
InChIKeyOCOSRDGJTXHLRH-UHFFFAOYSA-N
XLogP4.29
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-fluoro-4-[[4-(5-fluoro-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate
CID 66789368
4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 141486309
2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144872818
2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate
CID 152541127
ethyl 5-[(3,4-dimethylbenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 4903199
1-[4-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]ethanone
CID 110639412
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26852105
tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethyl propanoate
CID 144873396
6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639369
2-chloro-4-fluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 26759942
ethyl 2-fluoro-4-(quinoline-7-carbonylamino)benzoate
CID 68694892
ethyl 2-[2-[[4-(3,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 86614384

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-[[4-(5-fluoro-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-fluoro-4-[[4-(5-fluoro-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoate (CID 66789360) is ethyl 2-fluoro-4-[[4-(5-fluoro-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-fluoro-4-[[4-(5-fluoro-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-fluoro-4-[[4-(5-fluoro-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cc(F)ccc2C)CCO3)cc1F.
What is the InChIKey of ethyl 2-fluoro-4-[[4-(5-fluoro-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoate?
The InChIKey is OCOSRDGJTXHLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O6S/c1-3-34-25(31)19-8-7-18(14-20(19)27)28-24(30)16-5-9-22-21(12-16)29(10-11-35-22)36(32,33)23-13-17(26)6-4-15(23)2/h4-9,12-14H,3,10-11H2,1-2H3,(H,28,30).
What are the key properties of ethyl 2-fluoro-4-[[4-(5-fluoro-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoate?
ethyl 2-fluoro-4-[[4-(5-fluoro-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoate has a molecular weight of 516.52 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-[[4-(5-fluoro-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 66789360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).