(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C21H23ClN8O3S — CID 134522779

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134522779) has the molecular formula C21H23ClN8O3S and a molecular weight of 502.99 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 134522779
• Molecular Formula: C21H23ClN8O3S
• Molecular Weight: 502.99 g/mol
• Exact Mass: 502.13
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc3nn(C)cc23)n1C1CC1
• InChI: InChI=1S/C21H23ClN8O3S/c1-12(18(33-3)19-23-9-13(22)10-24-19)34(31,32)28-21-26-25-20(30(21)14-7-8-14)15-5-4-6-17-16(15)11-29(2)27-17/h4-6,9-12,14,18H,7-8H2,1-3H3,(H,26,28)/t12-,18-/m0/s1
• InChIKey: GITUHNXHGXYFHY-SGTLLEGYSA-N
• XLogP: 3.13
• TPSA: 129.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.99
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134522779) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc3nn(C)cc23)n1C1CC1.

What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is GITUHNXHGXYFHY-SGTLLEGYSA-N. The full InChI is InChI=1S/C21H23ClN8O3S/c1-12(18(33-3)19-23-9-13(22)10-24-19)34(31,32)28-21-26-25-20(30(21)14-7-8-14)15-5-4-6-17-16(15)11-29(2)27-17/h4-6,9-12,14,18H,7-8H2,1-3H3,(H,26,28)/t12-,18-/m0/s1.

What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 502.99 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134522779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).