4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)butanoic acid

C12H15NO5S — CID 43378631

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)butanoic acid
SMILESO=C(O)CCCS(=O)(=O)N1CCOc2ccccc21
InChIInChI=1S/C12H15NO5S/c14-12(15)6-3-9-19(16,17)13-7-8-18-11-5-2-1-4-10(11)13/h1-2,4-5H,3,6-9H2,(H,14,15)
InChIKeyURVVZQMPUAWHKF-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.08
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)butanoic acid

4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)butanoic acid (PubChem CID 43378631) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)butanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)butanoic acid
PubChem CID43378631
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)butanoic acid
SMILESO=C(O)CCCS(=O)(=O)N1CCOc2ccccc21
InChIInChI=1S/C12H15NO5S/c14-12(15)6-3-9-19(16,17)13-7-8-18-11-5-2-1-4-10(11)13/h1-2,4-5H,3,6-9H2,(H,14,15)
InChIKeyURVVZQMPUAWHKF-UHFFFAOYSA-N
XLogP1.08
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid
CID 61219341
4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 119134717
4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine
CID 75396063
N-[[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)thiophen-2-yl]methyl]acetamide
CID 34102952
4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
CID 61112339
4-(furan-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 154757419
4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid
CID 64890115
(1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol
CID 94178969
5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 59700557
3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]propanoic acid
CID 28822178
N-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-4-sulfonamide
CID 110865770
4-(4-fluoronaphthalen-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 5301709

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)butanoic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)butanoic acid (CID 43378631) is 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)butanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)butanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)butanoic acid is O=C(O)CCCS(=O)(=O)N1CCOc2ccccc21.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)butanoic acid?
The InChIKey is URVVZQMPUAWHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c14-12(15)6-3-9-19(16,17)13-7-8-18-11-5-2-1-4-10(11)13/h1-2,4-5H,3,6-9H2,(H,14,15).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)butanoic acid?
4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)butanoic acid has a molecular weight of 285.32 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)butanoic acid is sourced from PubChem (CID 43378631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).