2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[6-(dimethylamino)-3-pyridinyl]-4-ethyl-1,2,4-triazol-4-ium-1-yl]ethyl]-5-[6-(methanesulfonamido)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C37H41N12O4S3+ — CID 123582243

About 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[6-(dimethylamino)-3-pyridinyl]-4-ethyl-1,2,4-triazol-4-ium-1-yl]ethyl]-5-[6-(methanesulfonamido)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[6-(dimethylamino)-3-pyridinyl]-4-ethyl-1,2,4-triazol-4-ium-1-yl]ethyl]-5-[6-(methanesulfonamido)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 123582243) has the molecular formula C37H41N12O4S3+ and a molecular weight of 814.02 g/mol. Its IUPAC name is 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[6-(dimethylamino)-3-pyridinyl]-4-ethyl-1,2,4-triazol-4-ium-1-yl]ethyl]-5-[6-(methanesulfonamido)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[6-(dimethylamino)-3-pyridinyl]-4-ethyl-1,2,4-triazol-4-ium-1-yl]ethyl]-5-[6-(methanesulfonamido)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 123582243
• Molecular Formula: C37H41N12O4S3+
• Molecular Weight: 814.02 g/mol
• Exact Mass: 813.25
• IUPAC Name: 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[6-(dimethylamino)-3-pyridinyl]-4-ethyl-1,2,4-triazol-4-ium-1-yl]ethyl]-5-[6-(methanesulfonamido)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
• SMILES: CC[n+]1c(SCC(=O)Nc2ccccc2)nn(CCn2c(SCC(=O)Nc3ccccc3)nnc2-c2ccc(NS(C)(=O)=O)nc2)c1-c1ccc(N(C)C)nc1
• InChI: InChI=1S/C37H40N12O4S3/c1-5-47-35(27-17-19-31(39-23-27)46(2)3)49(44-37(47)55-25-33(51)41-29-14-10-7-11-15-29)21-20-48-34(26-16-18-30(38-22-26)45-56(4,52)53)42-43-36(48)54-24-32(50)40-28-12-8-6-9-13-28/h6-19,22-23H,5,20-21,24-25H2,1-4H3,(H2-,38,40,41,42,45,50,51)/p+1
• InChIKey: ZRMZVYNUYDKLFB-UHFFFAOYSA-O
• XLogP: 4.51
• TPSA: 185.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.02
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[6-(dimethylamino)-3-pyridinyl]-4-ethyl-1,2,4-triazol-4-ium-1-yl]ethyl]-5-[6-(methanesulfonamido)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[6-(dimethylamino)-3-pyridinyl]-4-ethyl-1,2,4-triazol-4-ium-1-yl]ethyl]-5-[6-(methanesulfonamido)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 123582243) is 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[6-(dimethylamino)-3-pyridinyl]-4-ethyl-1,2,4-triazol-4-ium-1-yl]ethyl]-5-[6-(methanesulfonamido)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

What is the SMILES notation for 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[6-(dimethylamino)-3-pyridinyl]-4-ethyl-1,2,4-triazol-4-ium-1-yl]ethyl]-5-[6-(methanesulfonamido)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The canonical SMILES for 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[6-(dimethylamino)-3-pyridinyl]-4-ethyl-1,2,4-triazol-4-ium-1-yl]ethyl]-5-[6-(methanesulfonamido)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CC[n+]1c(SCC(=O)Nc2ccccc2)nn(CCn2c(SCC(=O)Nc3ccccc3)nnc2-c2ccc(NS(C)(=O)=O)nc2)c1-c1ccc(N(C)C)nc1.

What is the InChIKey of 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[6-(dimethylamino)-3-pyridinyl]-4-ethyl-1,2,4-triazol-4-ium-1-yl]ethyl]-5-[6-(methanesulfonamido)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The InChIKey is ZRMZVYNUYDKLFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H40N12O4S3/c1-5-47-35(27-17-19-31(39-23-27)46(2)3)49(44-37(47)55-25-33(51)41-29-14-10-7-11-15-29)21-20-48-34(26-16-18-30(38-22-26)45-56(4,52)53)42-43-36(48)54-24-32(50)40-28-12-8-6-9-13-28/h6-19,22-23H,5,20-21,24-25H2,1-4H3,(H2-,38,40,41,42,45,50,51)/p+1.

What are the key properties of 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[6-(dimethylamino)-3-pyridinyl]-4-ethyl-1,2,4-triazol-4-ium-1-yl]ethyl]-5-[6-(methanesulfonamido)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[6-(dimethylamino)-3-pyridinyl]-4-ethyl-1,2,4-triazol-4-ium-1-yl]ethyl]-5-[6-(methanesulfonamido)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 814.02 g/mol, XLogP of 4.51, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[3-(2-anilino-2-oxoethyl)sulfanyl-5-[6-(dimethylamino)-3-pyridinyl]-4-ethyl-1,2,4-triazol-4-ium-1-yl]ethyl]-5-[6-(methanesulfonamido)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 123582243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).