3-[4-(2,6-dimethylphenyl)-1-(morpholin-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

C23H29N5O3S2 — CID 2346413

About 3-[4-(2,6-dimethylphenyl)-1-(morpholin-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[4-(2,6-dimethylphenyl)-1-(morpholin-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2346413) has the molecular formula C23H29N5O3S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 3-[4-(2,6-dimethylphenyl)-1-(morpholin-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-(2,6-dimethylphenyl)-1-(morpholin-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 2346413
• Molecular Formula: C23H29N5O3S2
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.17
• IUPAC Name: 3-[4-(2,6-dimethylphenyl)-1-(morpholin-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
• SMILES: Cc1cccc(C)c1-n1c(-c2cccc(S(=O)(=O)N(C)C)c2)nn(CN2CCOCC2)c1=S
• InChI: InChI=1S/C23H29N5O3S2/c1-17-7-5-8-18(2)21(17)28-22(19-9-6-10-20(15-19)33(29,30)25(3)4)24-27(23(28)32)16-26-11-13-31-14-12-26/h5-10,15H,11-14,16H2,1-4H3
• InChIKey: MYFSYWZPHWDEME-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 72.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethylphenyl)-1-(morpholin-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 3-[4-(2,6-dimethylphenyl)-1-(morpholin-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 2346413) is 3-[4-(2,6-dimethylphenyl)-1-(morpholin-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 3-[4-(2,6-dimethylphenyl)-1-(morpholin-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 3-[4-(2,6-dimethylphenyl)-1-(morpholin-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is Cc1cccc(C)c1-n1c(-c2cccc(S(=O)(=O)N(C)C)c2)nn(CN2CCOCC2)c1=S.

What is the InChIKey of 3-[4-(2,6-dimethylphenyl)-1-(morpholin-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is MYFSYWZPHWDEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S2/c1-17-7-5-8-18(2)21(17)28-22(19-9-6-10-20(15-19)33(29,30)25(3)4)24-27(23(28)32)16-26-11-13-31-14-12-26/h5-10,15H,11-14,16H2,1-4H3.

What are the key properties of 3-[4-(2,6-dimethylphenyl)-1-(morpholin-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

3-[4-(2,6-dimethylphenyl)-1-(morpholin-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 487.65 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,6-dimethylphenyl)-1-(morpholin-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2346413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).