4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide

C18H25N5O4S2 — CID 56536572

IUPAC4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)NCCc3n[nH]c(=S)n3C)cc2)CC(C)O1
InChIInChI=1S/C18H25N5O4S2/c1-12-10-23(11-13(2)27-12)29(25,26)15-6-4-14(5-7-15)17(24)19-9-8-16-20-21-18(28)22(16)3/h4-7,12-13H,8-11H2,1-3H3,(H,19,24)(H,21,28)
InChIKeyTUGDKGYWOXHEHK-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.25
Rot. Bonds6

About 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 56536572) has the molecular formula C18H25N5O4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID56536572
Molecular FormulaC18H25N5O4S2
Molecular Weight439.56 g/mol
Exact Mass439.13
IUPAC Name4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)NCCc3n[nH]c(=S)n3C)cc2)CC(C)O1
InChIInChI=1S/C18H25N5O4S2/c1-12-10-23(11-13(2)27-12)29(25,26)15-6-4-14(5-7-15)17(24)19-9-8-16-20-21-18(28)22(16)3/h4-7,12-13H,8-11H2,1-3H3,(H,19,24)(H,21,28)
InChIKeyTUGDKGYWOXHEHK-UHFFFAOYSA-N
XLogP1.25
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 8874372
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]benzamide
CID 55811580
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 30209147
3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium
CID 8886355
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
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-[3-(2-methoxyethoxy)propyl]benzamide
CID 55407992
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
CID 4810896
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
3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
CID 56547085
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 56543657

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 56536572) is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is CC1CN(S(=O)(=O)c2ccc(C(=O)NCCc3n[nH]c(=S)n3C)cc2)CC(C)O1.
What is the InChIKey of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is TUGDKGYWOXHEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S2/c1-12-10-23(11-13(2)27-12)29(25,26)15-6-4-14(5-7-15)17(24)19-9-8-16-20-21-18(28)22(16)3/h4-7,12-13H,8-11H2,1-3H3,(H,19,24)(H,21,28).
What are the key properties of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 439.56 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 56536572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).