5-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-methylbenzenesulfonamide

C13H21N3O3S — CID 103287518

IUPAC5-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(N)ccc1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C13H21N3O3S/c1-9-7-16(8-10(2)19-9)12-5-4-11(14)6-13(12)20(17,18)15-3/h4-6,9-10,15H,7-8,14H2,1-3H3/t9-,10+
InChIKeyXXQXWCIUTUNWAF-AOOOYVTPSA-N
MW299.40 g/mol
LogP0.79
Rot. Bonds3

About 5-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-methylbenzenesulfonamide

5-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-methylbenzenesulfonamide (PubChem CID 103287518) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 5-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-methylbenzenesulfonamide
PubChem CID103287518
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name5-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(N)ccc1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C13H21N3O3S/c1-9-7-16(8-10(2)19-9)12-5-4-11(14)6-13(12)20(17,18)15-3/h4-6,9-10,15H,7-8,14H2,1-3H3/t9-,10+
InChIKeyXXQXWCIUTUNWAF-AOOOYVTPSA-N
XLogP0.79
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-(3,5-dimethylpiperidin-1-yl)-N-methylbenzenesulfonamide
CID 103286576
4-(2,6-dimethylmorpholin-4-yl)-3-N-methylbenzene-1,3-diamine
CID 171774754
5-amino-N-methyl-2-piperazin-1-ylbenzenesulfonamide
CID 103286986
5-amino-N-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenesulfonamide
CID 103505188
5-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-methylbenzenesulfonamide
CID 103287216
5-amino-2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenesulfonamide
CID 102931949
5-amino-2-(2,2-dimethylmorpholin-4-yl)-N-methylbenzenesulfonamide
CID 103286780
5-amino-N-methyl-2-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide
CID 103287123
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
4-[2,4-bis(methylsulfonyl)phenyl]-2,6-dimethylmorpholine
CID 42926998
2-(2,6-dimethylmorpholin-4-yl)-5-methylsulfonylaniline
CID 43447927
5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]aniline
CID 28820003

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 5-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-methylbenzenesulfonamide (CID 103287518) is 5-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc(N)ccc1N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of 5-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-methylbenzenesulfonamide?
The InChIKey is XXQXWCIUTUNWAF-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-9-7-16(8-10(2)19-9)12-5-4-11(14)6-13(12)20(17,18)15-3/h4-6,9-10,15H,7-8,14H2,1-3H3/t9-,10+.
What are the key properties of 5-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-methylbenzenesulfonamide?
5-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-methylbenzenesulfonamide has a molecular weight of 299.40 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 103287518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).