2-fluoro-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid

C24H21FN2O7S — CID 24762400

IUPAC2-fluoro-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIInChI=1S/C24H21FN2O7S/c1-14-3-7-21(33-2)22(11-14)35(31,32)27-9-10-34-20-8-4-15(12-19(20)27)23(28)26-16-5-6-17(24(29)30)18(25)13-16/h3-8,11-13H,9-10H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyFOYNBOGOQWMKRA-UHFFFAOYSA-N
MW500.50 g/mol
LogP3.68
Rot. Bonds6

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

2-fluoro-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid (PubChem CID 24762400) has the molecular formula C24H21FN2O7S and a molecular weight of 500.50 g/mol. Its IUPAC name is 2-fluoro-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
PubChem CID24762400
Molecular FormulaC24H21FN2O7S
Molecular Weight500.50 g/mol
Exact Mass500.11
IUPAC Name2-fluoro-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIInChI=1S/C24H21FN2O7S/c1-14-3-7-21(33-2)22(11-14)35(31,32)27-9-10-34-20-8-4-15(12-19(20)27)23(28)26-16-5-6-17(24(29)30)18(25)13-16/h3-8,11-13H,9-10H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyFOYNBOGOQWMKRA-UHFFFAOYSA-N
XLogP3.68
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid (CID 24762400) is 2-fluoro-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid is COc1ccc(C)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21.
What is the InChIKey of 2-fluoro-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The InChIKey is FOYNBOGOQWMKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O7S/c1-14-3-7-21(33-2)22(11-14)35(31,32)27-9-10-34-20-8-4-15(12-19(20)27)23(28)26-16-5-6-17(24(29)30)18(25)13-16/h3-8,11-13H,9-10H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 2-fluoro-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
2-fluoro-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid has a molecular weight of 500.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 24762400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).