(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methylindazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide

C21H25ClN8O3S — CID 134522837

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methylindazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134522837) has the molecular formula C21H25ClN8O3S and a molecular weight of 505.00 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methylindazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methylindazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 134522837
• Molecular Formula: C21H25ClN8O3S
• Molecular Weight: 505.00 g/mol
• Exact Mass: 504.15
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methylindazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide
• SMILES: CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc3nn(C)cc23)n1C(C)C
• InChI: InChI=1S/C21H25ClN8O3S/c1-12(2)30-20(15-7-6-8-17-16(15)11-29(4)27-17)25-26-21(30)28-34(31,32)13(3)18(33-5)19-23-9-14(22)10-24-19/h6-13,18H,1-5H3,(H,26,28)/t13-,18-/m0/s1
• InChIKey: GBZQNTBCWLCWCA-UGSOOPFHSA-N
• XLogP: 3.37
• 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	505.00
LogP ≤ 5	3.37
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)-1-methoxy-N-[5-(2-methylindazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methylindazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134522837) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methylindazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide.

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

The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methylindazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide is CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc3nn(C)cc23)n1C(C)C.

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

The InChIKey is GBZQNTBCWLCWCA-UGSOOPFHSA-N. The full InChI is InChI=1S/C21H25ClN8O3S/c1-12(2)30-20(15-7-6-8-17-16(15)11-29(4)27-17)25-26-21(30)28-34(31,32)13(3)18(33-5)19-23-9-14(22)10-24-19/h6-13,18H,1-5H3,(H,26,28)/t13-,18-/m0/s1.

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methylindazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 505.00 g/mol, XLogP of 3.37, 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)-1-methoxy-N-[5-(2-methylindazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134522837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).