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

C22H16ClFN2O6S — CID 24762801

IUPAC4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(F)c1)c1ccc2c(c1)N(S(=O)(=O)c1cccc(Cl)c1)CCO2
InChIInChI=1S/C22H16ClFN2O6S/c23-14-2-1-3-16(11-14)33(30,31)26-8-9-32-20-7-4-13(10-19(20)26)21(27)25-15-5-6-17(22(28)29)18(24)12-15/h1-7,10-12H,8-9H2,(H,25,27)(H,28,29)
InChIKeyBLEZZSVMCXMIKS-UHFFFAOYSA-N
MW490.90 g/mol
LogP4.02
Rot. Bonds5

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

4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid (PubChem CID 24762801) has the molecular formula C22H16ClFN2O6S and a molecular weight of 490.90 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid
PubChem CID24762801
Molecular FormulaC22H16ClFN2O6S
Molecular Weight490.90 g/mol
Exact Mass490.04
IUPAC Name4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(F)c1)c1ccc2c(c1)N(S(=O)(=O)c1cccc(Cl)c1)CCO2
InChIInChI=1S/C22H16ClFN2O6S/c23-14-2-1-3-16(11-14)33(30,31)26-8-9-32-20-7-4-13(10-19(20)26)21(27)25-15-5-6-17(22(28)29)18(24)12-15/h1-7,10-12H,8-9H2,(H,25,27)(H,28,29)
InChIKeyBLEZZSVMCXMIKS-UHFFFAOYSA-N
XLogP4.02
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.90
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid (CID 24762801) is 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid is O=C(Nc1ccc(C(=O)O)c(F)c1)c1ccc2c(c1)N(S(=O)(=O)c1cccc(Cl)c1)CCO2.
What is the InChIKey of 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid?
The InChIKey is BLEZZSVMCXMIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O6S/c23-14-2-1-3-16(11-14)33(30,31)26-8-9-32-20-7-4-13(10-19(20)26)21(27)25-15-5-6-17(22(28)29)18(24)12-15/h1-7,10-12H,8-9H2,(H,25,27)(H,28,29).
What are the key properties of 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid?
4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid has a molecular weight of 490.90 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 24762801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).