3,4-dichloro-N-[(1R)-1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)oxy-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

C20H21Cl2N7O3S — CID 58499715

About 3,4-dichloro-N-[(1R)-1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)oxy-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

3,4-dichloro-N-[(1R)-1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)oxy-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 58499715) has the molecular formula C20H21Cl2N7O3S and a molecular weight of 510.41 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1R)-1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)oxy-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(1R)-1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)oxy-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
• PubChem CID: 58499715
• Molecular Formula: C20H21Cl2N7O3S
• Molecular Weight: 510.41 g/mol
• Exact Mass: 509.08
• IUPAC Name: 3,4-dichloro-N-[(1R)-1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)oxy-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
• SMILES: CCn1c(Oc2cc3nc(C)cc(C)n3n2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H21Cl2N7O3S/c1-5-28-19(13(4)27-33(30,31)14-6-7-15(21)16(22)9-14)24-25-20(28)32-18-10-17-23-11(2)8-12(3)29(17)26-18/h6-10,13,27H,5H2,1-4H3/t13-/m1/s1
• InChIKey: RLSPSMUVTLCHIL-CYBMUJFWSA-N
• XLogP: 4.10
• TPSA: 116.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.41
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1R)-1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)oxy-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?

The IUPAC name of 3,4-dichloro-N-[(1R)-1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)oxy-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 58499715) is 3,4-dichloro-N-[(1R)-1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)oxy-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

What is the SMILES notation for 3,4-dichloro-N-[(1R)-1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)oxy-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?

The canonical SMILES for 3,4-dichloro-N-[(1R)-1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)oxy-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is CCn1c(Oc2cc3nc(C)cc(C)n3n2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3,4-dichloro-N-[(1R)-1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)oxy-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?

The InChIKey is RLSPSMUVTLCHIL-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21Cl2N7O3S/c1-5-28-19(13(4)27-33(30,31)14-6-7-15(21)16(22)9-14)24-25-20(28)32-18-10-17-23-11(2)8-12(3)29(17)26-18/h6-10,13,27H,5H2,1-4H3/t13-/m1/s1.

What are the key properties of 3,4-dichloro-N-[(1R)-1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)oxy-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?

3,4-dichloro-N-[(1R)-1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)oxy-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 510.41 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(1R)-1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)oxy-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 58499715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).