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

C23H17Cl2FN2O7S — CID 24763044

IUPAC2-chloro-4-[[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)c(Cl)c3)cc21
InChIInChI=1S/C23H17Cl2FN2O7S/c1-34-19-5-2-13(24)10-20(19)36(32,33)28-6-7-35-21-17(26)8-12(9-18(21)28)22(29)27-14-3-4-15(23(30)31)16(25)11-14/h2-5,8-11H,6-7H2,1H3,(H,27,29)(H,30,31)
InChIKeyAODMJCWOUZSACY-UHFFFAOYSA-N
MW555.37 g/mol
LogP4.68
Rot. Bonds6

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

2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid (PubChem CID 24763044) has the molecular formula C23H17Cl2FN2O7S and a molecular weight of 555.37 g/mol. Its IUPAC name is 2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
PubChem CID24763044
Molecular FormulaC23H17Cl2FN2O7S
Molecular Weight555.37 g/mol
Exact Mass554.01
IUPAC Name2-chloro-4-[[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)c(Cl)c3)cc21
InChIInChI=1S/C23H17Cl2FN2O7S/c1-34-19-5-2-13(24)10-20(19)36(32,33)28-6-7-35-21-17(26)8-12(9-18(21)28)22(29)27-14-3-4-15(23(30)31)16(25)11-14/h2-5,8-11H,6-7H2,1H3,(H,27,29)(H,30,31)
InChIKeyAODMJCWOUZSACY-UHFFFAOYSA-N
XLogP4.68
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.37
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid (CID 24763044) is 2-chloro-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 2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-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)c(Cl)c3)cc21.
What is the InChIKey of 2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The InChIKey is AODMJCWOUZSACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2FN2O7S/c1-34-19-5-2-13(24)10-20(19)36(32,33)28-6-7-35-21-17(26)8-12(9-18(21)28)22(29)27-14-3-4-15(23(30)31)16(25)11-14/h2-5,8-11H,6-7H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
2-chloro-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 555.37 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-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 24763044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).