3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide

C13H19N3O3S2 — CID 66382955

IUPAC3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide
SMILESCS(=O)(=O)C1CSCCN1Cc1ccc(C(N)=O)cc1N
InChIInChI=1S/C13H19N3O3S2/c1-21(18,19)12-8-20-5-4-16(12)7-10-3-2-9(13(15)17)6-11(10)14/h2-3,6,12H,4-5,7-8,14H2,1H3,(H2,15,17)
InChIKeyXLVOLLAEDIOZQO-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.29
Rot. Bonds4

About 3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide

3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide (PubChem CID 66382955) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide
PubChem CID66382955
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide
SMILESCS(=O)(=O)C1CSCCN1Cc1ccc(C(N)=O)cc1N
InChIInChI=1S/C13H19N3O3S2/c1-21(18,19)12-8-20-5-4-16(12)7-10-3-2-9(13(15)17)6-11(10)14/h2-3,6,12H,4-5,7-8,14H2,1H3,(H2,15,17)
InChIKeyXLVOLLAEDIOZQO-UHFFFAOYSA-N
XLogP0.29
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide
CID 66382662
N-[[2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 66384379
3-methyl-5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]furan-2-carboxylic acid
CID 66384335
3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide
CID 104689056
3-amino-4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 79181075
4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine
CID 66383011
(4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66383330
3-amino-4-[(4-hydroxypiperidin-1-yl)methyl]benzamide
CID 43375553
3-amino-4-ethylbenzamide
CID 19977641
1-(4-methoxyphenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 66384341
4-[(2-amino-4-carbamoylphenyl)methyl]morpholine-3-carboxamide
CID 83101795
5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]-1,3-thiazol-2-amine
CID 79773868

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide?
The IUPAC name of 3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide (CID 66382955) is 3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide?
The canonical SMILES for 3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide is CS(=O)(=O)C1CSCCN1Cc1ccc(C(N)=O)cc1N.
What is the InChIKey of 3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide?
The InChIKey is XLVOLLAEDIOZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-21(18,19)12-8-20-5-4-16(12)7-10-3-2-9(13(15)17)6-11(10)14/h2-3,6,12H,4-5,7-8,14H2,1H3,(H2,15,17).
What are the key properties of 3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide?
3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide has a molecular weight of 329.45 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide is sourced from PubChem (CID 66382955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).