4-[[(E)-2-phenylethenyl]sulfonylamino]oxane-4-carboxylic acid

C14H17NO5S — CID 115291912

IUPAC4-[[(E)-2-phenylethenyl]sulfonylamino]oxane-4-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)/C=C/c2ccccc2)CCOCC1
InChIInChI=1S/C14H17NO5S/c16-13(17)14(7-9-20-10-8-14)15-21(18,19)11-6-12-4-2-1-3-5-12/h1-6,11,15H,7-10H2,(H,16,17)/b11-6+
InChIKeyXVHCWMKZHRKNCC-IZZDOVSWSA-N
MW311.36 g/mol
LogP1.21
Rot. Bonds5

About 4-[[(E)-2-phenylethenyl]sulfonylamino]oxane-4-carboxylic acid

4-[[(E)-2-phenylethenyl]sulfonylamino]oxane-4-carboxylic acid (PubChem CID 115291912) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-[[(E)-2-phenylethenyl]sulfonylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(E)-2-phenylethenyl]sulfonylamino]oxane-4-carboxylic acid
PubChem CID115291912
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name4-[[(E)-2-phenylethenyl]sulfonylamino]oxane-4-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)/C=C/c2ccccc2)CCOCC1
InChIInChI=1S/C14H17NO5S/c16-13(17)14(7-9-20-10-8-14)15-21(18,19)11-6-12-4-2-1-3-5-12/h1-6,11,15H,7-10H2,(H,16,17)/b11-6+
InChIKeyXVHCWMKZHRKNCC-IZZDOVSWSA-N
XLogP1.21
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[[(E)-2-phenylethenyl]sulfonylamino]oxolane-3-carboxylic acid
CID 129371860
N-[(4-ethyloxan-4-yl)methyl]-2-phenylethenesulfonamide
CID 91943052
N-(1-methylcyclohexyl)-2-phenylethenesulfonamide
CID 70606649
4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid
CID 167793627
(E)-N-(4-methylpiperidin-4-yl)-2-phenylethenesulfonamide
CID 114696836
[(E)-2-phenylethenyl]sulfonylurea
CID 22750927
4-[(3-chloro-2-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291997
4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291935
4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid
CID 115291461
4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291922
(E)-N-methyl-2-phenylethenesulfonamide
CID 2427246
methyl N-[(E)-2-phenylethenyl]sulfonylcarbamate
CID 139258056

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-phenylethenyl]sulfonylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(E)-2-phenylethenyl]sulfonylamino]oxane-4-carboxylic acid (CID 115291912) is 4-[[(E)-2-phenylethenyl]sulfonylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(E)-2-phenylethenyl]sulfonylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(E)-2-phenylethenyl]sulfonylamino]oxane-4-carboxylic acid is O=C(O)C1(NS(=O)(=O)/C=C/c2ccccc2)CCOCC1.
What is the InChIKey of 4-[[(E)-2-phenylethenyl]sulfonylamino]oxane-4-carboxylic acid?
The InChIKey is XVHCWMKZHRKNCC-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-13(17)14(7-9-20-10-8-14)15-21(18,19)11-6-12-4-2-1-3-5-12/h1-6,11,15H,7-10H2,(H,16,17)/b11-6+.
What are the key properties of 4-[[(E)-2-phenylethenyl]sulfonylamino]oxane-4-carboxylic acid?
4-[[(E)-2-phenylethenyl]sulfonylamino]oxane-4-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-phenylethenyl]sulfonylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).