4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]-2-fluorobenzoic acid

C22H16ClFN2O7S — CID 24762805

IUPAC4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]-2-fluorobenzoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1COc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIInChI=1S/C22H16ClFN2O7S/c1-32-19-7-3-13(23)9-20(19)34(30,31)26-11-33-18-6-2-12(8-17(18)26)21(27)25-14-4-5-15(22(28)29)16(24)10-14/h2-10H,11H2,1H3,(H,25,27)(H,28,29)
InChIKeyZHZJSDXGTSOPEQ-UHFFFAOYSA-N
MW506.90 g/mol
LogP3.98
Rot. Bonds6

About 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]-2-fluorobenzoic acid

4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]-2-fluorobenzoic acid (PubChem CID 24762805) has the molecular formula C22H16ClFN2O7S and a molecular weight of 506.90 g/mol. Its IUPAC name is 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]-2-fluorobenzoic acid
PubChem CID24762805
Molecular FormulaC22H16ClFN2O7S
Molecular Weight506.90 g/mol
Exact Mass506.04
IUPAC Name4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]-2-fluorobenzoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1COc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIInChI=1S/C22H16ClFN2O7S/c1-32-19-7-3-13(23)9-20(19)34(30,31)26-11-33-18-6-2-12(8-17(18)26)21(27)25-14-4-5-15(22(28)29)16(24)10-14/h2-10H,11H2,1H3,(H,25,27)(H,28,29)
InChIKeyZHZJSDXGTSOPEQ-UHFFFAOYSA-N
XLogP3.98
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.90
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]-2-fluorobenzoic acid (CID 24762805) is 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]-2-fluorobenzoic acid is COc1ccc(Cl)cc1S(=O)(=O)N1COc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21.
What is the InChIKey of 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]-2-fluorobenzoic acid?
The InChIKey is ZHZJSDXGTSOPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O7S/c1-32-19-7-3-13(23)9-20(19)34(30,31)26-11-33-18-6-2-12(8-17(18)26)21(27)25-14-4-5-15(22(28)29)16(24)10-14/h2-10H,11H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]-2-fluorobenzoic acid?
4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]-2-fluorobenzoic acid has a molecular weight of 506.90 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 24762805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).