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

C23H30ClN7O5S — CID 134523025

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-oxan-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)-oxan-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134523025) has the molecular formula C23H30ClN7O5S and a molecular weight of 552.06 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)-oxan-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)-oxan-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 134523025
• Molecular Formula: C23H30ClN7O5S
• Molecular Weight: 552.06 g/mol
• Exact Mass: 551.17
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-oxan-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]2CCCCO2)n1
• InChI: InChI=1S/C23H30ClN7O5S/c1-14(18-9-5-6-11-36-18)31-22(17-8-7-10-19(27-17)34-3)28-29-23(31)30-37(32,33)15(2)20(35-4)21-25-12-16(24)13-26-21/h7-8,10,12-15,18,20H,5-6,9,11H2,1-4H3,(H,29,30)/t14-,15+,18+,20+/m1/s1
• InChIKey: CZQNCBNKKSRAMO-QIJLZVCCSA-N
• XLogP: 3.44
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.06
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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)-oxan-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)-oxan-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134523025) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-oxan-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)-oxan-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)-oxan-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]2CCCCO2)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)-oxan-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The InChIKey is CZQNCBNKKSRAMO-QIJLZVCCSA-N. The full InChI is InChI=1S/C23H30ClN7O5S/c1-14(18-9-5-6-11-36-18)31-22(17-8-7-10-19(27-17)34-3)28-29-23(31)30-37(32,33)15(2)20(35-4)21-25-12-16(24)13-26-21/h7-8,10,12-15,18,20H,5-6,9,11H2,1-4H3,(H,29,30)/t14-,15+,18+,20+/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)-oxan-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)-oxan-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 552.06 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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)-oxan-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134523025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).