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

C23H19ClN2O7S — CID 25093774

IUPAC4-[[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)cc3)cc21
InChIInChI=1S/C23H19ClN2O7S/c1-32-20-9-5-16(24)13-21(20)34(30,31)26-10-11-33-19-8-4-15(12-18(19)26)22(27)25-17-6-2-14(3-7-17)23(28)29/h2-9,12-13H,10-11H2,1H3,(H,25,27)(H,28,29)
InChIKeyBFVISWSBCVBJHU-UHFFFAOYSA-N
MW502.93 g/mol
LogP3.89
Rot. Bonds6

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

4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid (PubChem CID 25093774) has the molecular formula C23H19ClN2O7S and a molecular weight of 502.93 g/mol. Its IUPAC name is 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
PubChem CID25093774
Molecular FormulaC23H19ClN2O7S
Molecular Weight502.93 g/mol
Exact Mass502.06
IUPAC Name4-[[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)cc3)cc21
InChIInChI=1S/C23H19ClN2O7S/c1-32-20-9-5-16(24)13-21(20)34(30,31)26-10-11-33-19-8-4-15(12-18(19)26)22(27)25-17-6-2-14(3-7-17)23(28)29/h2-9,12-13H,10-11H2,1H3,(H,25,27)(H,28,29)
InChIKeyBFVISWSBCVBJHU-UHFFFAOYSA-N
XLogP3.89
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.93
LogP ≤ 53.89
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]benzoic acid?
The IUPAC name of 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid (CID 25093774) is 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 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)cc3)cc21.
What is the InChIKey of 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The InChIKey is BFVISWSBCVBJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O7S/c1-32-20-9-5-16(24)13-21(20)34(30,31)26-10-11-33-19-8-4-15(12-18(19)26)22(27)25-17-6-2-14(3-7-17)23(28)29/h2-9,12-13H,10-11H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid has a molecular weight of 502.93 g/mol, XLogP of 3.89, 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]benzoic acid is sourced from PubChem (CID 25093774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).