5-amino-3-chloro-2-(2-ethylthiomorpholin-4-yl)benzamide

C13H18ClN3OS — CID 107196833

IUPAC5-amino-3-chloro-2-(2-ethylthiomorpholin-4-yl)benzamide
SMILESCCC1CN(c2c(Cl)cc(N)cc2C(N)=O)CCS1
InChIInChI=1S/C13H18ClN3OS/c1-2-9-7-17(3-4-19-9)12-10(13(16)18)5-8(15)6-11(12)14/h5-6,9H,2-4,7,15H2,1H3,(H2,16,18)
InChIKeyXAIABYWTMVPXGE-UHFFFAOYSA-N
MW299.83 g/mol
LogP2.35
Rot. Bonds3

About 5-amino-3-chloro-2-(2-ethylthiomorpholin-4-yl)benzamide

5-amino-3-chloro-2-(2-ethylthiomorpholin-4-yl)benzamide (PubChem CID 107196833) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(2-ethylthiomorpholin-4-yl)benzamide.

Molecular Properties

Compound Name5-amino-3-chloro-2-(2-ethylthiomorpholin-4-yl)benzamide
PubChem CID107196833
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name5-amino-3-chloro-2-(2-ethylthiomorpholin-4-yl)benzamide
SMILESCCC1CN(c2c(Cl)cc(N)cc2C(N)=O)CCS1
InChIInChI=1S/C13H18ClN3OS/c1-2-9-7-17(3-4-19-9)12-10(13(16)18)5-8(15)6-11(12)14/h5-6,9H,2-4,7,15H2,1H3,(H2,16,18)
InChIKeyXAIABYWTMVPXGE-UHFFFAOYSA-N
XLogP2.35
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide
CID 107195878
5-amino-3-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzamide
CID 107195794
5-amino-3-chloro-2-(3-hydroxypyrrolidin-1-yl)benzamide
CID 107195728
5-amino-3-chloro-2-(4-methylpiperidin-1-yl)benzamide
CID 107192335
5-amino-3-chloro-2-(4-ethyl-4-methylpiperidin-1-yl)benzamide
CID 107195785
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-amino-3-chlorobenzamide
CID 107194274
5-amino-3-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzamide
CID 107196208
methyl 5-amino-3-chloro-2-(2-ethylmorpholin-4-yl)benzoate
CID 107194128
5-amino-3-chloro-2-(2,2-dimethylmorpholin-4-yl)benzamide
CID 107194238
5-amino-3-chloro-2-(2-methylpiperidin-1-yl)benzamide
CID 107192408
3,5-dichloro-4-(4-ethyl-3-methylpiperazin-1-yl)aniline
CID 106890415
5-amino-3-chloro-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzamide
CID 107196393

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(2-ethylthiomorpholin-4-yl)benzamide?
The IUPAC name of 5-amino-3-chloro-2-(2-ethylthiomorpholin-4-yl)benzamide (CID 107196833) is 5-amino-3-chloro-2-(2-ethylthiomorpholin-4-yl)benzamide.
What is the SMILES notation for 5-amino-3-chloro-2-(2-ethylthiomorpholin-4-yl)benzamide?
The canonical SMILES for 5-amino-3-chloro-2-(2-ethylthiomorpholin-4-yl)benzamide is CCC1CN(c2c(Cl)cc(N)cc2C(N)=O)CCS1.
What is the InChIKey of 5-amino-3-chloro-2-(2-ethylthiomorpholin-4-yl)benzamide?
The InChIKey is XAIABYWTMVPXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-2-9-7-17(3-4-19-9)12-10(13(16)18)5-8(15)6-11(12)14/h5-6,9H,2-4,7,15H2,1H3,(H2,16,18).
What are the key properties of 5-amino-3-chloro-2-(2-ethylthiomorpholin-4-yl)benzamide?
5-amino-3-chloro-2-(2-ethylthiomorpholin-4-yl)benzamide has a molecular weight of 299.83 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(2-ethylthiomorpholin-4-yl)benzamide is sourced from PubChem (CID 107196833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).