3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium

C18H30N3O4S+ — CID 8886355

IUPAC3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCCC[NH+](C)C)cc2)C[C@H](C)O1
InChIInChI=1S/C18H29N3O4S/c1-14-12-21(13-15(2)25-14)26(23,24)17-8-6-16(7-9-17)18(22)19-10-5-11-20(3)4/h6-9,14-15H,5,10-13H2,1-4H3,(H,19,22)/p+1/t14-,15+
InChIKeyZZWCXFCISAZPOZ-GASCZTMLSA-O
MW384.52 g/mol
LogP-0.25
Rot. Bonds7

About 3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium

3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium (PubChem CID 8886355) has the molecular formula C18H30N3O4S+ and a molecular weight of 384.52 g/mol. Its IUPAC name is 3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium
PubChem CID8886355
Molecular FormulaC18H30N3O4S+
Molecular Weight384.52 g/mol
Exact Mass384.20
IUPAC Name3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCCC[NH+](C)C)cc2)C[C@H](C)O1
InChIInChI=1S/C18H29N3O4S/c1-14-12-21(13-15(2)25-14)26(23,24)17-8-6-16(7-9-17)18(22)19-10-5-11-20(3)4/h6-9,14-15H,5,10-13H2,1-4H3,(H,19,22)/p+1/t14-,15+
InChIKeyZZWCXFCISAZPOZ-GASCZTMLSA-O
XLogP-0.25
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 8874372
2-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]ethyl-di(propan-2-yl)azanium
CID 8919107
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]benzamide
CID 55811580
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55407992
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide
CID 97354391
N-(cyclohexylmethyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 4811437
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide
CID 8781280
N-(2-amino-2-ethylbutyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
CID 119643540
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
CID 4810896
N-[(2R)-2-cyclopropyl-2-hydroxyethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 96541952
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(2S)-2-ethylhexyl]benzamide
CID 8712887
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[2-(2-methoxyphenoxy)ethyl]benzamide
CID 26268401

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium (CID 8886355) is 3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium is C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCCC[NH+](C)C)cc2)C[C@H](C)O1.
What is the InChIKey of 3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium?
The InChIKey is ZZWCXFCISAZPOZ-GASCZTMLSA-O. The full InChI is InChI=1S/C18H29N3O4S/c1-14-12-21(13-15(2)25-14)26(23,24)17-8-6-16(7-9-17)18(22)19-10-5-11-20(3)4/h6-9,14-15H,5,10-13H2,1-4H3,(H,19,22)/p+1/t14-,15+.
What are the key properties of 3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium?
3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium has a molecular weight of 384.52 g/mol, XLogP of -0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 8886355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).