4-(5-chloro-2-methoxyphenyl)sulfonyl-6-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C23H19ClN2O7S — CID 46213898

IUPAC4-(5-chloro-2-methoxyphenyl)sulfonyl-6-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3ccccc3)cc21
InChIInChI=1S/C23H19ClN2O7S/c1-32-19-10-8-15(24)12-21(19)34(30,31)26-13-20(23(28)29)33-18-9-7-14(11-17(18)26)22(27)25-16-5-3-2-4-6-16/h2-12,20H,13H2,1H3,(H,25,27)(H,28,29)
InChIKeyMRGASHUHZSZKCI-UHFFFAOYSA-N
MW502.93 g/mol
LogP3.64
Rot. Bonds6

About 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(5-chloro-2-methoxyphenyl)sulfonyl-6-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 46213898) has the molecular formula C23H19ClN2O7S and a molecular weight of 502.93 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyphenyl)sulfonyl-6-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID46213898
Molecular FormulaC23H19ClN2O7S
Molecular Weight502.93 g/mol
Exact Mass502.06
IUPAC Name4-(5-chloro-2-methoxyphenyl)sulfonyl-6-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3ccccc3)cc21
InChIInChI=1S/C23H19ClN2O7S/c1-32-19-10-8-15(24)12-21(19)34(30,31)26-13-20(23(28)29)33-18-9-7-14(11-17(18)26)22(27)25-16-5-3-2-4-6-16/h2-12,20H,13H2,1H3,(H,25,27)(H,28,29)
InChIKeyMRGASHUHZSZKCI-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 46213898) is 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3ccccc3)cc21.
What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is MRGASHUHZSZKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O7S/c1-32-19-10-8-15(24)12-21(19)34(30,31)26-13-20(23(28)29)33-18-9-7-14(11-17(18)26)22(27)25-16-5-3-2-4-6-16/h2-12,20H,13H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(5-chloro-2-methoxyphenyl)sulfonyl-6-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 502.93 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 46213898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).