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

C12H16ClN3O3S2 — CID 107196208

IUPAC5-amino-3-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzamide
SMILESCS(=O)(=O)C1CSCCN1c1c(Cl)cc(N)cc1C(N)=O
InChIInChI=1S/C12H16ClN3O3S2/c1-21(18,19)10-6-20-3-2-16(10)11-8(12(15)17)4-7(14)5-9(11)13/h4-5,10H,2-3,6,14H2,1H3,(H2,15,17)
InChIKeyXAGHMOYOWKTSKG-UHFFFAOYSA-N
MW349.87 g/mol
LogP0.94
Rot. Bonds3

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

5-amino-3-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzamide (PubChem CID 107196208) has the molecular formula C12H16ClN3O3S2 and a molecular weight of 349.87 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzamide.

Molecular Properties

Compound Name5-amino-3-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzamide
PubChem CID107196208
Molecular FormulaC12H16ClN3O3S2
Molecular Weight349.87 g/mol
Exact Mass349.03
IUPAC Name5-amino-3-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzamide
SMILESCS(=O)(=O)C1CSCCN1c1c(Cl)cc(N)cc1C(N)=O
InChIInChI=1S/C12H16ClN3O3S2/c1-21(18,19)10-6-20-3-2-16(10)11-8(12(15)17)4-7(14)5-9(11)13/h4-5,10H,2-3,6,14H2,1H3,(H2,15,17)
InChIKeyXAGHMOYOWKTSKG-UHFFFAOYSA-N
XLogP0.94
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 50.94
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

4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66382315
5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid
CID 114919770
5-amino-3-chloro-2-(2-methylpiperidin-1-yl)benzamide
CID 107192408
4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 66383560
4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
CID 113315817
3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
CID 107108390
4-(6-chloropyrazin-2-yl)-3-methylsulfonylthiomorpholine
CID 66383089
2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
CID 81277243
5-amino-3-chloro-2-(4-methylpiperidin-1-yl)benzamide
CID 107192335
3,5-dichloro-4-(3-methylthiomorpholin-4-yl)aniline
CID 106890449
6-(3-methylsulfonylthiomorpholin-4-yl)pyrazin-2-amine
CID 80648375
3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66384223

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzamide?
The IUPAC name of 5-amino-3-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzamide (CID 107196208) is 5-amino-3-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzamide.
What is the SMILES notation for 5-amino-3-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzamide?
The canonical SMILES for 5-amino-3-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzamide is CS(=O)(=O)C1CSCCN1c1c(Cl)cc(N)cc1C(N)=O.
What is the InChIKey of 5-amino-3-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzamide?
The InChIKey is XAGHMOYOWKTSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S2/c1-21(18,19)10-6-20-3-2-16(10)11-8(12(15)17)4-7(14)5-9(11)13/h4-5,10H,2-3,6,14H2,1H3,(H2,15,17).
What are the key properties of 5-amino-3-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzamide?
5-amino-3-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzamide has a molecular weight of 349.87 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzamide is sourced from PubChem (CID 107196208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).