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

C16H14ClNO6S — CID 3364476

IUPAC6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C16H14ClNO6S/c1-23-11-3-5-12(6-4-11)25(21,22)18-9-15(16(19)20)24-14-7-2-10(17)8-13(14)18/h2-8,15H,9H2,1H3,(H,19,20)
InChIKeyBEKPTPFEJOIJNZ-UHFFFAOYSA-N
MW383.81 g/mol
LogP2.39
Rot. Bonds4

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

6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 3364476) has the molecular formula C16H14ClNO6S and a molecular weight of 383.81 g/mol. Its IUPAC name is 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID3364476
Molecular FormulaC16H14ClNO6S
Molecular Weight383.81 g/mol
Exact Mass383.02
IUPAC Name6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C16H14ClNO6S/c1-23-11-3-5-12(6-4-11)25(21,22)18-9-15(16(19)20)24-14-7-2-10(17)8-13(14)18/h2-8,15H,9H2,1H3,(H,19,20)
InChIKeyBEKPTPFEJOIJNZ-UHFFFAOYSA-N
XLogP2.39
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 3364476) is 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is COc1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccc(Cl)cc32)cc1.
What is the InChIKey of 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is BEKPTPFEJOIJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO6S/c1-23-11-3-5-12(6-4-11)25(21,22)18-9-15(16(19)20)24-14-7-2-10(17)8-13(14)18/h2-8,15H,9H2,1H3,(H,19,20).
What are the key properties of 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 383.81 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 3364476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).