2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide

C₁₈H₂₈ClN₇O₂S — CID 121410292

About 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide

2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide (PubChem CID 121410292) has the molecular formula C₁₈H₂₈ClN₇O₂S and a molecular weight of 441.99 g/mol. Its IUPAC name is 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide.

Molecular Properties

• Compound Name: 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide
• PubChem CID: 121410292
• Molecular Formula: C₁₈H₂₈ClN₇O₂S
• Molecular Weight: 441.99 g/mol
• Exact Mass: 441.17
• IUPAC Name: 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide
• SMILES: CNS(=O)(=O)CCN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1
• InChI: InChI=1S/C18H28ClN7O2S/c1-21-29(27,28)13-12-25(9-6-14-2-4-15(19)5-3-14)16-7-10-26(11-8-16)18-22-17(20)23-24-18/h2-5,16,21H,6-13H2,1H3,(H3,20,22,23,24)
• InChIKey: QCZIDGUQJGTHHZ-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 120.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.99
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide?

The IUPAC name of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide (CID 121410292) is 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide.

What is the SMILES notation for 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide?

The canonical SMILES for 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide is CNS(=O)(=O)CCN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1.

What is the InChIKey of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide?

The InChIKey is QCZIDGUQJGTHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN7O2S/c1-21-29(27,28)13-12-25(9-6-14-2-4-15(19)5-3-14)16-7-10-26(11-8-16)18-22-17(20)23-24-18/h2-5,16,21H,6-13H2,1H3,(H3,20,22,23,24).

What are the key properties of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide?

2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide has a molecular weight of 441.99 g/mol, XLogP of 1.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide is sourced from PubChem (CID 121410292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121410292 — identifiers, structure, computed properties (public domain)

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