4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid

C14H19NO5S — CID 115291935

IUPAC4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NC2(C(=O)O)CCOCC2)cc1C
InChIInChI=1S/C14H19NO5S/c1-10-3-4-12(9-11(10)2)21(18,19)15-14(13(16)17)5-7-20-8-6-14/h3-4,9,15H,5-8H2,1-2H3,(H,16,17)
InChIKeyZSXMQGAECDZBDB-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.22
Rot. Bonds4

About 4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid

4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid (PubChem CID 115291935) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid
PubChem CID115291935
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NC2(C(=O)O)CCOCC2)cc1C
InChIInChI=1S/C14H19NO5S/c1-10-3-4-12(9-11(10)2)21(18,19)15-14(13(16)17)5-7-20-8-6-14/h3-4,9,15H,5-8H2,1-2H3,(H,16,17)
InChIKeyZSXMQGAECDZBDB-UHFFFAOYSA-N
XLogP1.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluoro-4-methylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 43361594
4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291922
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 110292787
3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)oxolane-3-carboxylic acid
CID 64888670
4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid
CID 167793627
3-[(4-methoxyphenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 64888281
1-[(3,4-dimethoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 81165222
1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450138
4-[[4-[1-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]oxane-4-carboxylic acid
CID 18703979
3-[[4-[acetyl(methyl)amino]phenyl]sulfonylamino]oxolane-3-carboxylic acid
CID 166179457
1-[(3-chloro-4-methoxyphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 43172932
4-(4-methylsulfonylanilino)oxane-4-carboxylic acid
CID 78969434

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid (CID 115291935) is 4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid is Cc1ccc(S(=O)(=O)NC2(C(=O)O)CCOCC2)cc1C.
What is the InChIKey of 4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid?
The InChIKey is ZSXMQGAECDZBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-3-4-12(9-11(10)2)21(18,19)15-14(13(16)17)5-7-20-8-6-14/h3-4,9,15H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid?
4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).