4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(3-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C23H18ClFN2O7S — CID 16718554

IUPAC4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(3-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3cccc(F)c3)cc21
InChIInChI=1S/C23H18ClFN2O7S/c1-33-19-8-6-14(24)10-21(19)35(31,32)27-12-20(23(29)30)34-18-7-5-13(9-17(18)27)22(28)26-16-4-2-3-15(25)11-16/h2-11,20H,12H2,1H3,(H,26,28)(H,29,30)
InChIKeyRMZZHWOSLFWWAJ-UHFFFAOYSA-N
MW520.92 g/mol
LogP3.78
Rot. Bonds6

About 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(3-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(3-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 16718554) has the molecular formula C23H18ClFN2O7S and a molecular weight of 520.92 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(3-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(3-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID16718554
Molecular FormulaC23H18ClFN2O7S
Molecular Weight520.92 g/mol
Exact Mass520.05
IUPAC Name4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(3-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3cccc(F)c3)cc21
InChIInChI=1S/C23H18ClFN2O7S/c1-33-19-8-6-14(24)10-21(19)35(31,32)27-12-20(23(29)30)34-18-7-5-13(9-17(18)27)22(28)26-16-4-2-3-15(25)11-16/h2-11,20H,12H2,1H3,(H,26,28)(H,29,30)
InChIKeyRMZZHWOSLFWWAJ-UHFFFAOYSA-N
XLogP3.78
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.92
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2373691
4-{[4-(5-Chloro-2-methoxy-benzenesulfonyl)-3,4-dihydro-2H-benzo[1,4]oxazine-6-carbonyl]-amino}-2-fluoro-benzoic acid
CID 24762392
2-Chloro-4-{[4-(5-chloro-2-methoxy-benzenesulfonyl)-3,4-dihydro-2H-benzo[1,4]oxazine-6-carbonyl]-amino}-benzoic acid
CID 24762393
3-[4-[[4-(5-Chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]propanoic acid
CID 24762396
2-Fluoro-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
CID 24762400
4-{[4-(3-Chloro-benzenesulfonyl)-3,4-dihydro-2H-benzo[1,4]oxazine-6-carbonyl]-amino}-benzoic acid
CID 24762631
4-{[4-(3-Chloro-benzenesulfonyl)-3,4-dihydro-2H-benzo[1,4]oxazine-6-carbonyl]-amino}-2-fluoro-benzoic acid
CID 24762801
4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]-2-fluorobenzoic acid
CID 24762805
4-[[4-(5-Chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
CID 24762963
4-[[4-(5-Chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
CID 24763043
2-Chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
CID 24763044
4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid
CID 24763125

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(3-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(3-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 16718554) is 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(3-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(3-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(3-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3cccc(F)c3)cc21.
What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(3-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is RMZZHWOSLFWWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O7S/c1-33-19-8-6-14(24)10-21(19)35(31,32)27-12-20(23(29)30)34-18-7-5-13(9-17(18)27)22(28)26-16-4-2-3-15(25)11-16/h2-11,20H,12H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(3-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(3-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 520.92 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(3-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 16718554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).