N-[5-[(1R)-2-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

C25H37N3O6S2 — CID 70001078

About N-[5-[(1R)-2-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

N-[5-[(1R)-2-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 70001078) has the molecular formula C25H37N3O6S2 and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[5-[(1R)-2-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(1R)-2-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
• PubChem CID: 70001078
• Molecular Formula: C25H37N3O6S2
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.21
• IUPAC Name: N-[5-[(1R)-2-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
• InChI: InChI=1S/C25H37N3O6S2/c1-25(2,3)20-6-8-21(9-7-20)36(33,34)28-13-11-18(12-14-28)16-26-17-24(30)19-5-10-23(29)22(15-19)27-35(4,31)32/h5-10,15,18,24,26-27,29-30H,11-14,16-17H2,1-4H3/t24-/m0/s1
• InChIKey: NUJJAFVFWVZNIY-DEOSSOPVSA-N
• XLogP: 2.79
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-2-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?

The IUPAC name of N-[5-[(1R)-2-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide (CID 70001078) is N-[5-[(1R)-2-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide.

What is the SMILES notation for N-[5-[(1R)-2-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?

The canonical SMILES for N-[5-[(1R)-2-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1.

What is the InChIKey of N-[5-[(1R)-2-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?

The InChIKey is NUJJAFVFWVZNIY-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H37N3O6S2/c1-25(2,3)20-6-8-21(9-7-20)36(33,34)28-13-11-18(12-14-28)16-26-17-24(30)19-5-10-23(29)22(15-19)27-35(4,31)32/h5-10,15,18,24,26-27,29-30H,11-14,16-17H2,1-4H3/t24-/m0/s1.

What are the key properties of N-[5-[(1R)-2-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?

N-[5-[(1R)-2-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 539.72 g/mol, XLogP of 2.79, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1R)-2-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 70001078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).