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

C23H18ClFN2O7S — CID 24762392

IUPAC4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIInChI=1S/C23H18ClFN2O7S/c1-33-20-7-3-14(24)11-21(20)35(31,32)27-8-9-34-19-6-2-13(10-18(19)27)22(28)26-15-4-5-16(23(29)30)17(25)12-15/h2-7,10-12H,8-9H2,1H3,(H,26,28)(H,29,30)
InChIKeyCSQAWPPUGKIMRP-UHFFFAOYSA-N
MW520.92 g/mol
LogP4.03
Rot. Bonds6

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

4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid (PubChem CID 24762392) 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-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid
PubChem CID24762392
Molecular FormulaC23H18ClFN2O7S
Molecular Weight520.92 g/mol
Exact Mass520.05
IUPAC Name4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIInChI=1S/C23H18ClFN2O7S/c1-33-20-7-3-14(24)11-21(20)35(31,32)27-8-9-34-19-6-2-13(10-18(19)27)22(28)26-15-4-5-16(23(29)30)17(25)12-15/h2-7,10-12H,8-9H2,1H3,(H,26,28)(H,29,30)
InChIKeyCSQAWPPUGKIMRP-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid (CID 24762392) is 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid is COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21.
What is the InChIKey of 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid?
The InChIKey is CSQAWPPUGKIMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O7S/c1-33-20-7-3-14(24)11-21(20)35(31,32)27-8-9-34-19-6-2-13(10-18(19)27)22(28)26-15-4-5-16(23(29)30)17(25)12-15/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-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid?
4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic 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-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 24762392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).