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

C24H26ClN7O5S — CID 134522994

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(4-methoxyphenyl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134522994) has the molecular formula C24H26ClN7O5S and a molecular weight of 560.04 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(4-methoxyphenyl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(4-methoxyphenyl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 134522994
• Molecular Formula: C24H26ClN7O5S
• Molecular Weight: 560.04 g/mol
• Exact Mass: 559.14
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(4-methoxyphenyl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• SMILES: COc1ccc(Cn2c(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)nnc2-c2cccc(OC)n2)cc1
• InChI: InChI=1S/C24H26ClN7O5S/c1-15(21(37-4)22-26-12-17(25)13-27-22)38(33,34)31-24-30-29-23(19-6-5-7-20(28-19)36-3)32(24)14-16-8-10-18(35-2)11-9-16/h5-13,15,21H,14H2,1-4H3,(H,30,31)/t15-,21-/m0/s1
• InChIKey: FDMCKKZIPCHMMP-BTYIYWSLSA-N
• XLogP: 3.37
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.04
LogP ≤ 5	3.37
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-[4-[(4-methoxyphenyl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(4-methoxyphenyl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134522994) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(4-methoxyphenyl)methyl]-5-(6-methoxy-2-pyridinyl)-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-[4-[(4-methoxyphenyl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(4-methoxyphenyl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is COc1ccc(Cn2c(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)nnc2-c2cccc(OC)n2)cc1.

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

The InChIKey is FDMCKKZIPCHMMP-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H26ClN7O5S/c1-15(21(37-4)22-26-12-17(25)13-27-22)38(33,34)31-24-30-29-23(19-6-5-7-20(28-19)36-3)32(24)14-16-8-10-18(35-2)11-9-16/h5-13,15,21H,14H2,1-4H3,(H,30,31)/t15-,21-/m0/s1.

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(4-methoxyphenyl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 560.04 g/mol, XLogP of 3.37, 11 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-[4-[(4-methoxyphenyl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134522994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).