4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid

C23H18ClFN2O7S — CID 24763043

IUPAC4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(F)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C23H18ClFN2O7S/c1-33-19-7-4-15(24)12-20(19)35(31,32)27-8-9-34-21-17(25)10-14(11-18(21)27)22(28)26-16-5-2-13(3-6-16)23(29)30/h2-7,10-12H,8-9H2,1H3,(H,26,28)(H,29,30)
InChIKeyJUNJUHOLUZPNKD-UHFFFAOYSA-N
MW520.92 g/mol
LogP4.03
Rot. Bonds6

About 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid

4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid (PubChem CID 24763043) has the molecular formula C23H18ClFN2O7S and a molecular weight of 520.92 g/mol. Its IUPAC name is 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
PubChem CID24763043
Molecular FormulaC23H18ClFN2O7S
Molecular Weight520.92 g/mol
Exact Mass520.05
IUPAC Name4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(F)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C23H18ClFN2O7S/c1-33-19-7-4-15(24)12-20(19)35(31,32)27-8-9-34-21-17(25)10-14(11-18(21)27)22(28)26-16-5-2-13(3-6-16)23(29)30/h2-7,10-12H,8-9H2,1H3,(H,26,28)(H,29,30)
InChIKeyJUNJUHOLUZPNKD-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid (CID 24763043) is 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid is COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(F)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The InChIKey is JUNJUHOLUZPNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O7S/c1-33-19-7-4-15(24)12-20(19)35(31,32)27-8-9-34-21-17(25)10-14(11-18(21)27)22(28)26-16-5-2-13(3-6-16)23(29)30/h2-7,10-12H,8-9H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid has a molecular weight of 520.92 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 24763043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).