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

C23H30ClN7O5S — CID 134522628

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

1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S,6S)-6-methyloxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134522628) has the molecular formula C23H30ClN7O5S and a molecular weight of 552.06 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S,6S)-6-methyloxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S,6S)-6-methyloxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 134522628
• Molecular Formula: C23H30ClN7O5S
• Molecular Weight: 552.06 g/mol
• Exact Mass: 551.17
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S,6S)-6-methyloxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2C[C@@H]2CCC[C@H](C)O2)n1
• InChI: InChI=1S/C23H30ClN7O5S/c1-14-7-5-8-17(36-14)13-31-22(18-9-6-10-19(27-18)34-3)28-29-23(31)30-37(32,33)15(2)20(35-4)21-25-11-16(24)12-26-21/h6,9-12,14-15,17,20H,5,7-8,13H2,1-4H3,(H,29,30)/t14-,15?,17-,20?/m0/s1
• InChIKey: WTFRGCSTAXFKTB-RDFYBTABSA-N
• XLogP: 3.27
• 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	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S,6S)-6-methyloxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134522628) is 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S,6S)-6-methyloxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S,6S)-6-methyloxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S,6S)-6-methyloxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2C[C@@H]2CCC[C@H](C)O2)n1.

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

The InChIKey is WTFRGCSTAXFKTB-RDFYBTABSA-N. The full InChI is InChI=1S/C23H30ClN7O5S/c1-14-7-5-8-17(36-14)13-31-22(18-9-6-10-19(27-18)34-3)28-29-23(31)30-37(32,33)15(2)20(35-4)21-25-11-16(24)12-26-21/h6,9-12,14-15,17,20H,5,7-8,13H2,1-4H3,(H,29,30)/t14-,15?,17-,20?/m0/s1.

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

1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S,6S)-6-methyloxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 552.06 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S,6S)-6-methyloxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134522628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).