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

C23H31ClN8O5S — CID 134523214

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1S)-1-[(2R)-4-methylmorpholin-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-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134523214) has the molecular formula C23H31ClN8O5S and a molecular weight of 567.07 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1S)-1-[(2R)-4-methylmorpholin-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-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 134523214
• Molecular Formula: C23H31ClN8O5S
• Molecular Weight: 567.07 g/mol
• Exact Mass: 566.18
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1S)-1-[(2R)-4-methylmorpholin-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]2CN(C)CCO2)n1
• InChI: InChI=1S/C23H31ClN8O5S/c1-14(18-13-31(3)9-10-37-18)32-22(17-7-6-8-19(27-17)35-4)28-29-23(32)30-38(33,34)15(2)20(36-5)21-25-11-16(24)12-26-21/h6-8,11-12,14-15,18,20H,9-10,13H2,1-5H3,(H,29,30)/t14-,15-,18+,20-/m0/s1
• InChIKey: VKTSLVHMEPRLDD-VOGPDBBUSA-N
• XLogP: 2.20
• TPSA: 146.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.07
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
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-[(1S)-1-[(2R)-4-methylmorpholin-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-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134523214) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1S)-1-[(2R)-4-methylmorpholin-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-[(1S)-1-[(2R)-4-methylmorpholin-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-[(1S)-1-[(2R)-4-methylmorpholin-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]2CN(C)CCO2)n1.

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

The InChIKey is VKTSLVHMEPRLDD-VOGPDBBUSA-N. The full InChI is InChI=1S/C23H31ClN8O5S/c1-14(18-13-31(3)9-10-37-18)32-22(17-7-6-8-19(27-17)35-4)28-29-23(32)30-38(33,34)15(2)20(36-5)21-25-11-16(24)12-26-21/h6-8,11-12,14-15,18,20H,9-10,13H2,1-5H3,(H,29,30)/t14-,15-,18+,20-/m0/s1.

What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1S)-1-[(2R)-4-methylmorpholin-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-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 567.07 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 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-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134523214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).