(1R,2S)-N-[4-[4-(dimethylamino)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C25H30N8O4S — CID 122702419

About (1R,2S)-N-[4-[4-(dimethylamino)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

(1R,2S)-N-[4-[4-(dimethylamino)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 122702419) has the molecular formula C25H30N8O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is (1R,2S)-N-[4-[4-(dimethylamino)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[4-[4-(dimethylamino)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 122702419
• Molecular Formula: C25H30N8O4S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.21
• IUPAC Name: (1R,2S)-N-[4-[4-(dimethylamino)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2ccc(N(C)C)cc2)n1
• InChI: InChI=1S/C25H30N8O4S/c1-16-14-26-23(27-15-16)22(37-6)17(2)38(34,35)31-25-30-29-24(20-8-7-9-21(28-20)36-5)33(25)19-12-10-18(11-13-19)32(3)4/h7-15,17,22H,1-6H3,(H,30,31)/t17-,22-/m0/s1
• InChIKey: SZRGTTKXOZWWJP-JTSKRJEESA-N
• XLogP: 3.02
• TPSA: 137.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-[4-(dimethylamino)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The IUPAC name of (1R,2S)-N-[4-[4-(dimethylamino)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 122702419) is (1R,2S)-N-[4-[4-(dimethylamino)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

What is the SMILES notation for (1R,2S)-N-[4-[4-(dimethylamino)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The canonical SMILES for (1R,2S)-N-[4-[4-(dimethylamino)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2ccc(N(C)C)cc2)n1.

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

The InChIKey is SZRGTTKXOZWWJP-JTSKRJEESA-N. The full InChI is InChI=1S/C25H30N8O4S/c1-16-14-26-23(27-15-16)22(37-6)17(2)38(34,35)31-25-30-29-24(20-8-7-9-21(28-20)36-5)33(25)19-12-10-18(11-13-19)32(3)4/h7-15,17,22H,1-6H3,(H,30,31)/t17-,22-/m0/s1.

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

(1R,2S)-N-[4-[4-(dimethylamino)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 538.63 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[4-[4-(dimethylamino)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122702419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).