3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid

C14H17NO6S — CID 82355032

IUPAC3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
SMILESCC(C)C1Oc2ccc(S(=O)(=O)CCC(=O)O)cc2NC1=O
InChIInChI=1S/C14H17NO6S/c1-8(2)13-14(18)15-10-7-9(3-4-11(10)21-13)22(19,20)6-5-12(16)17/h3-4,7-8,13H,5-6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyZGTOAXHGPOBDEJ-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.29
Rot. Bonds5

About 3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid

3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid (PubChem CID 82355032) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
PubChem CID82355032
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
SMILESCC(C)C1Oc2ccc(S(=O)(=O)CCC(=O)O)cc2NC1=O
InChIInChI=1S/C14H17NO6S/c1-8(2)13-14(18)15-10-7-9(3-4-11(10)21-13)22(19,20)6-5-12(16)17/h3-4,7-8,13H,5-6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyZGTOAXHGPOBDEJ-UHFFFAOYSA-N
XLogP1.29
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid with MolForge

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Related Compounds

N-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide
CID 82355180
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 25219619
6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339519
6-(2-aminoacetyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339517
3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 82355041
2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one
CID 82233482
6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82330827
6-(2-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339518
6-(2-aminoethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339533
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid
CID 146018163
3-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfamoyl]propanoic acid
CID 43706603
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid?
The IUPAC name of 3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid (CID 82355032) is 3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid.
What is the SMILES notation for 3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid?
The canonical SMILES for 3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid is CC(C)C1Oc2ccc(S(=O)(=O)CCC(=O)O)cc2NC1=O.
What is the InChIKey of 3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid?
The InChIKey is ZGTOAXHGPOBDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-8(2)13-14(18)15-10-7-9(3-4-11(10)21-13)22(19,20)6-5-12(16)17/h3-4,7-8,13H,5-6H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid?
3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid has a molecular weight of 327.36 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid is sourced from PubChem (CID 82355032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).