2,4,6-trichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

C20H18Cl3N5O3S — CID 58499688

About 2,4,6-trichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

2,4,6-trichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 58499688) has the molecular formula C20H18Cl3N5O3S and a molecular weight of 514.82 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4,6-trichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
• PubChem CID: 58499688
• Molecular Formula: C20H18Cl3N5O3S
• Molecular Weight: 514.82 g/mol
• Exact Mass: 513.02
• IUPAC Name: 2,4,6-trichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
• SMILES: CCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
• InChI: InChI=1S/C20H18Cl3N5O3S/c1-3-28-19(11(2)27-32(29,30)18-15(22)8-13(21)9-16(18)23)25-26-20(28)31-14-5-4-12-6-7-24-17(12)10-14/h4-11,24,27H,3H2,1-2H3/t11-/m1/s1
• InChIKey: GTSDAADEFJUDRE-LLVKDONJSA-N
• XLogP: 5.57
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.82
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?

The IUPAC name of 2,4,6-trichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 58499688) is 2,4,6-trichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

What is the SMILES notation for 2,4,6-trichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?

The canonical SMILES for 2,4,6-trichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is CCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl.

What is the InChIKey of 2,4,6-trichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?

The InChIKey is GTSDAADEFJUDRE-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18Cl3N5O3S/c1-3-28-19(11(2)27-32(29,30)18-15(22)8-13(21)9-16(18)23)25-26-20(28)31-14-5-4-12-6-7-24-17(12)10-14/h4-11,24,27H,3H2,1-2H3/t11-/m1/s1.

What are the key properties of 2,4,6-trichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?

2,4,6-trichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 514.82 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-trichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 58499688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).