4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide

C13H16N2O4S2 — CID 175925267

IUPAC4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCSCC2C(N)=O)c1
InChIInChI=1S/C13H16N2O4S2/c1-21(18,19)10-4-2-3-9(7-10)13(17)15-5-6-20-8-11(15)12(14)16/h2-4,7,11H,5-6,8H2,1H3,(H2,14,16)
InChIKeyWBFAGYZMTKQOOM-UHFFFAOYSA-N
MW328.42 g/mol
LogP0.13
Rot. Bonds3

About 4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide

4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide (PubChem CID 175925267) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide.

Molecular Properties

Compound Name4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide
PubChem CID175925267
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCSCC2C(N)=O)c1
InChIInChI=1S/C13H16N2O4S2/c1-21(18,19)10-4-2-3-9(7-10)13(17)15-5-6-20-8-11(15)12(14)16/h2-4,7,11H,5-6,8H2,1H3,(H2,14,16)
InChIKeyWBFAGYZMTKQOOM-UHFFFAOYSA-N
XLogP0.13
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43099503
(4R)-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 29045368
ethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
CID 18146556
4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide
CID 171822702
[(2R)-2,4-dimethylpiperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 97094162
4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979434
(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
CID 63753281
[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95303191
(3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone
CID 110619542
4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78979824
(3-ethylsulfonylthiomorpholin-4-yl)-(3-hydroxyphenyl)methanone
CID 66376989
1-(3-methylsulfonylbenzoyl)piperidin-4-one
CID 22397490

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide?
The IUPAC name of 4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide (CID 175925267) is 4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide.
What is the SMILES notation for 4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide?
The canonical SMILES for 4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide is CS(=O)(=O)c1cccc(C(=O)N2CCSCC2C(N)=O)c1.
What is the InChIKey of 4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide?
The InChIKey is WBFAGYZMTKQOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-21(18,19)10-4-2-3-9(7-10)13(17)15-5-6-20-8-11(15)12(14)16/h2-4,7,11H,5-6,8H2,1H3,(H2,14,16).
What are the key properties of 4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide?
4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide has a molecular weight of 328.42 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide is sourced from PubChem (CID 175925267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).