4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid

C13H14N2O5S — CID 115291922

IUPAC4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid
SMILESN#Cc1ccc(S(=O)(=O)NC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C13H14N2O5S/c14-9-10-1-3-11(4-2-10)21(18,19)15-13(12(16)17)5-7-20-8-6-13/h1-4,15H,5-8H2,(H,16,17)
InChIKeyXJCKEEBEOOAGLN-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.47
Rot. Bonds4

About 4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid

4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid (PubChem CID 115291922) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid
PubChem CID115291922
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid
SMILESN#Cc1ccc(S(=O)(=O)NC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C13H14N2O5S/c14-9-10-1-3-11(4-2-10)21(18,19)15-13(12(16)17)5-7-20-8-6-13/h1-4,15H,5-8H2,(H,16,17)
InChIKeyXJCKEEBEOOAGLN-UHFFFAOYSA-N
XLogP0.47
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-cyanoanilino)oxane-4-carboxylic acid
CID 78969349
4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291935
4-cyano-N-[1-(hydroxymethyl)cyclopropyl]benzenesulfonamide
CID 115902827
3-[(4-methoxyphenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 64888281
3-[(5-cyanothiophen-2-yl)sulfonylamino]oxolane-3-carboxylic acid
CID 106265659
1-[(4-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylic acid
CID 60728998
ethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 60539774
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
4-(4-cyano-2-nitroanilino)oxane-4-carboxylic acid
CID 115292235
1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid
CID 153387625
1-[(3-chloro-4-cyanophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 115776568

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid (CID 115291922) is 4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid is N#Cc1ccc(S(=O)(=O)NC2(C(=O)O)CCOCC2)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid?
The InChIKey is XJCKEEBEOOAGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c14-9-10-1-3-11(4-2-10)21(18,19)15-13(12(16)17)5-7-20-8-6-13/h1-4,15H,5-8H2,(H,16,17).
What are the key properties of 4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid?
4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).