4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C16H15NO5S — CID 5296502

IUPAC4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccccc32)cc1
InChIInChI=1S/C16H15NO5S/c1-11-6-8-12(9-7-11)23(20,21)17-10-15(16(18)19)22-14-5-3-2-4-13(14)17/h2-9,15H,10H2,1H3,(H,18,19)
InChIKeyJJRMIGUHWKZLMH-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.04
Rot. Bonds3

About 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 5296502) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID5296502
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccccc32)cc1
InChIInChI=1S/C16H15NO5S/c1-11-6-8-12(9-7-11)23(20,21)17-10-15(16(18)19)22-14-5-3-2-4-13(14)17/h2-9,15H,10H2,1H3,(H,18,19)
InChIKeyJJRMIGUHWKZLMH-UHFFFAOYSA-N
XLogP2.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 5296502) is 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccccc32)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is JJRMIGUHWKZLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-11-6-8-12(9-7-11)23(20,21)17-10-15(16(18)19)22-14-5-3-2-4-13(14)17/h2-9,15H,10H2,1H3,(H,18,19).
What are the key properties of 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 333.37 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 5296502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).