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

C23H25ClN8O4S — CID 134523068

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-pyridin-3-ylethyl]-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-pyridin-3-ylethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134523068) has the molecular formula C23H25ClN8O4S and a molecular weight of 545.03 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-pyridin-3-ylethyl]-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-pyridin-3-ylethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 134523068
• Molecular Formula: C23H25ClN8O4S
• Molecular Weight: 545.03 g/mol
• Exact Mass: 544.14
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-pyridin-3-ylethyl]-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)c2cccnc2)n1
• InChI: InChI=1S/C23H25ClN8O4S/c1-14(16-7-6-10-25-11-16)32-22(18-8-5-9-19(28-18)35-3)29-30-23(32)31-37(33,34)15(2)20(36-4)21-26-12-17(24)13-27-21/h5-15,20H,1-4H3,(H,30,31)/t14-,15+,20+/m1/s1
• InChIKey: PKUKDOOQTHYSEU-SIFCLUCFSA-N
• XLogP: 3.31
• TPSA: 146.90 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	545.03
LogP ≤ 5	3.31
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-pyridin-3-ylethyl]-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-pyridin-3-ylethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134523068) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-pyridin-3-ylethyl]-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-pyridin-3-ylethyl]-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-pyridin-3-ylethyl]-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)c2cccnc2)n1.

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

The InChIKey is PKUKDOOQTHYSEU-SIFCLUCFSA-N. The full InChI is InChI=1S/C23H25ClN8O4S/c1-14(16-7-6-10-25-11-16)32-22(18-8-5-9-19(28-18)35-3)29-30-23(32)31-37(33,34)15(2)20(36-4)21-26-12-17(24)13-27-21/h5-15,20H,1-4H3,(H,30,31)/t14-,15+,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-pyridin-3-ylethyl]-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-pyridin-3-ylethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 545.03 g/mol, XLogP of 3.31, 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-pyridin-3-ylethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134523068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).