3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid

C12H12N2O5S — CID 79675140

IUPAC3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid
SMILESN#CC1CN(S(=O)(=O)c2cccc(C(=O)O)c2)CCO1
InChIInChI=1S/C12H12N2O5S/c13-7-10-8-14(4-5-19-10)20(17,18)11-3-1-2-9(6-11)12(15)16/h1-3,6,10H,4-5,8H2,(H,15,16)
InChIKeyVIZWLRHSRYFZEM-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.30
Rot. Bonds3

About 3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid

3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid (PubChem CID 79675140) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid
PubChem CID79675140
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid
SMILESN#CC1CN(S(=O)(=O)c2cccc(C(=O)O)c2)CCO1
InChIInChI=1S/C12H12N2O5S/c13-7-10-8-14(4-5-19-10)20(17,18)11-3-1-2-9(6-11)12(15)16/h1-3,6,10H,4-5,8H2,(H,15,16)
InChIKeyVIZWLRHSRYFZEM-UHFFFAOYSA-N
XLogP0.30
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-cyanomorpholin-4-yl)sulfonylbenzoic 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-(3-cyanophenyl)sulfonylmorpholine-2-carbonitrile
CID 78946042
4-(3-amino-4-hydroxyphenyl)sulfonylmorpholine-2-carbonitrile
CID 79674690
3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid
CID 110416888
4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile
CID 78945893
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
CID 141107133
4-(4-methoxyphenyl)sulfonylmorpholine-2-carbonitrile
CID 78946237
4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile
CID 82847459
2-[4-(2-cyanomorpholin-4-yl)sulfonylpyrazol-1-yl]acetic acid
CID 79675332
4-(2-chloropyrimidin-5-yl)sulfonylmorpholine-2-carbonitrile
CID 79674215

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid?
The IUPAC name of 3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid (CID 79675140) is 3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid is N#CC1CN(S(=O)(=O)c2cccc(C(=O)O)c2)CCO1.
What is the InChIKey of 3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid?
The InChIKey is VIZWLRHSRYFZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c13-7-10-8-14(4-5-19-10)20(17,18)11-3-1-2-9(6-11)12(15)16/h1-3,6,10H,4-5,8H2,(H,15,16).
What are the key properties of 3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid?
3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid has a molecular weight of 296.30 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid is sourced from PubChem (CID 79675140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).