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

C23H18Cl2N2O7S — CID 24762393

IUPAC2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21
InChIInChI=1S/C23H18Cl2N2O7S/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)
InChIKeySACPCJLVXDGFLA-UHFFFAOYSA-N
MW537.38 g/mol
LogP4.54
Rot. Bonds6

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

2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid (PubChem CID 24762393) has the molecular formula C23H18Cl2N2O7S and a molecular weight of 537.38 g/mol. Its IUPAC name is 2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
PubChem CID24762393
Molecular FormulaC23H18Cl2N2O7S
Molecular Weight537.38 g/mol
Exact Mass536.02
IUPAC Name2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21
InChIInChI=1S/C23H18Cl2N2O7S/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)
InChIKeySACPCJLVXDGFLA-UHFFFAOYSA-N
XLogP4.54
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.38
LogP ≤ 54.54
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-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid (CID 24762393) is 2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-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-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid is COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21.
What is the InChIKey of 2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The InChIKey is SACPCJLVXDGFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O7S/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 2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
2-chloro-4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid has a molecular weight of 537.38 g/mol, XLogP of 4.54, 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-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 24762393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).