N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide

C₂₆H₃₂N₄O₃S — CID 69196990

About N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide

N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide (PubChem CID 69196990) has the molecular formula C₂₆H₃₂N₄O₃S and a molecular weight of 480.63 g/mol. Its IUPAC name is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide
• PubChem CID: 69196990
• Molecular Formula: C₂₆H₃₂N₄O₃S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.22
• IUPAC Name: N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide
• SMILES: COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(C)n2)cc1C
• InChI: InChI=1S/C26H32N4O3S/c1-17-13-21(23-8-6-7-18(2)28-23)9-12-26(17)34(31,32)29-24-14-22(10-11-25(24)33-5)30-15-19(3)27-20(4)16-30/h6-14,19-20,27,29H,15-16H2,1-5H3/t19-,20+
• InChIKey: GIBQUKBMIUQJHU-BGYRXZFFSA-N
• XLogP: 4.36
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide?

The IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide (CID 69196990) is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide.

What is the SMILES notation for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide?

The canonical SMILES for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(C)n2)cc1C.

What is the InChIKey of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide?

The InChIKey is GIBQUKBMIUQJHU-BGYRXZFFSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-17-13-21(23-8-6-7-18(2)28-23)9-12-26(17)34(31,32)29-24-14-22(10-11-25(24)33-5)30-15-19(3)27-20(4)16-30/h6-14,19-20,27,29H,15-16H2,1-5H3/t19-,20+.

What are the key properties of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide?

N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide has a molecular weight of 480.63 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 69196990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 69196990 — identifiers, structure, computed properties (public domain)

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