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

C17H17NO5S — CID 155944113

IUPAC4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccccc32)cc1
InChIInChI=1S/C17H17NO5S/c1-2-12-7-9-13(10-8-12)24(21,22)18-11-16(17(19)20)23-15-6-4-3-5-14(15)18/h3-10,16H,2,11H2,1H3,(H,19,20)
InChIKeyUNERWQFTRLHKIM-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.29
Rot. Bonds4

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

4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 155944113) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID155944113
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccccc32)cc1
InChIInChI=1S/C17H17NO5S/c1-2-12-7-9-13(10-8-12)24(21,22)18-11-16(17(19)20)23-15-6-4-3-5-14(15)18/h3-10,16H,2,11H2,1H3,(H,19,20)
InChIKeyUNERWQFTRLHKIM-UHFFFAOYSA-N
XLogP2.29
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080090
4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162437
4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42942238
4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43210831
4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43910446
(2S)-N,N-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178459
6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 3730764
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone
CID 53280659
4-(4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24511325
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080248
N-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239577

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 155944113) is 4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is CCc1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccccc32)cc1.
What is the InChIKey of 4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is UNERWQFTRLHKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-2-12-7-9-13(10-8-12)24(21,22)18-11-16(17(19)20)23-15-6-4-3-5-14(15)18/h3-10,16H,2,11H2,1H3,(H,19,20).
What are the key properties of 4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 347.39 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 155944113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).