(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-morpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide

C22H29ClN8O5S — CID 139548434

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-morpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-morpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 139548434) has the molecular formula C22H29ClN8O5S and a molecular weight of 553.05 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-morpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-morpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 139548434
• Molecular Formula: C22H29ClN8O5S
• Molecular Weight: 553.05 g/mol
• Exact Mass: 552.17
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-morpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2[C@H](C)[C@@H]2CNCCO2)n1
• InChI: InChI=1S/C22H29ClN8O5S/c1-13(17-12-24-8-9-36-17)31-21(16-6-5-7-18(27-16)34-3)28-29-22(31)30-37(32,33)14(2)19(35-4)20-25-10-15(23)11-26-20/h5-7,10-11,13-14,17,19,24H,8-9,12H2,1-4H3,(H,29,30)/t13-,14+,17+,19+/m1/s1
• InChIKey: JCOIVHOALBCYQC-BDFQZXNOSA-N
• XLogP: 1.86
• TPSA: 155.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.05
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-morpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-morpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 139548434) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-morpholin-2-yl]ethyl]-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-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-morpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-morpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2[C@H](C)[C@@H]2CNCCO2)n1.

What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-morpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The InChIKey is JCOIVHOALBCYQC-BDFQZXNOSA-N. The full InChI is InChI=1S/C22H29ClN8O5S/c1-13(17-12-24-8-9-36-17)31-21(16-6-5-7-18(27-16)34-3)28-29-22(31)30-37(32,33)14(2)19(35-4)20-25-10-15(23)11-26-20/h5-7,10-11,13-14,17,19,24H,8-9,12H2,1-4H3,(H,29,30)/t13-,14+,17+,19+/m1/s1.

What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-morpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-morpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 553.05 g/mol, XLogP of 1.86, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-morpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 139548434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).