N-tert-butyl-N-[1-(2,5-dihydropyrrol-1-yl)-3-(3,3-dimethylbutan-2-yloxy)propan-2-yl]methanesulfonamide

C18H36N2O3S — CID 70799788

About N-tert-butyl-N-[1-(2,5-dihydropyrrol-1-yl)-3-(3,3-dimethylbutan-2-yloxy)propan-2-yl]methanesulfonamide

N-tert-butyl-N-[1-(2,5-dihydropyrrol-1-yl)-3-(3,3-dimethylbutan-2-yloxy)propan-2-yl]methanesulfonamide (PubChem CID 70799788) has the molecular formula C18H36N2O3S and a molecular weight of 360.56 g/mol. Its IUPAC name is N-tert-butyl-N-[1-(2,5-dihydropyrrol-1-yl)-3-(3,3-dimethylbutan-2-yloxy)propan-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-N-[1-(2,5-dihydropyrrol-1-yl)-3-(3,3-dimethylbutan-2-yloxy)propan-2-yl]methanesulfonamide
• PubChem CID: 70799788
• Molecular Formula: C18H36N2O3S
• Molecular Weight: 360.56 g/mol
• Exact Mass: 360.24
• IUPAC Name: N-tert-butyl-N-[1-(2,5-dihydropyrrol-1-yl)-3-(3,3-dimethylbutan-2-yloxy)propan-2-yl]methanesulfonamide
• SMILES: CC(OCC(CN1CC=CC1)N(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
• InChI: InChI=1S/C18H36N2O3S/c1-15(17(2,3)4)23-14-16(13-19-11-9-10-12-19)20(18(5,6)7)24(8,21)22/h9-10,15-16H,11-14H2,1-8H3
• InChIKey: BAWFZGDBSVNPIW-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.56
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[1-(2,5-dihydropyrrol-1-yl)-3-(3,3-dimethylbutan-2-yloxy)propan-2-yl]methanesulfonamide?

The IUPAC name of N-tert-butyl-N-[1-(2,5-dihydropyrrol-1-yl)-3-(3,3-dimethylbutan-2-yloxy)propan-2-yl]methanesulfonamide (CID 70799788) is N-tert-butyl-N-[1-(2,5-dihydropyrrol-1-yl)-3-(3,3-dimethylbutan-2-yloxy)propan-2-yl]methanesulfonamide.

What is the SMILES notation for N-tert-butyl-N-[1-(2,5-dihydropyrrol-1-yl)-3-(3,3-dimethylbutan-2-yloxy)propan-2-yl]methanesulfonamide?

The canonical SMILES for N-tert-butyl-N-[1-(2,5-dihydropyrrol-1-yl)-3-(3,3-dimethylbutan-2-yloxy)propan-2-yl]methanesulfonamide is CC(OCC(CN1CC=CC1)N(C(C)(C)C)S(C)(=O)=O)C(C)(C)C.

What is the InChIKey of N-tert-butyl-N-[1-(2,5-dihydropyrrol-1-yl)-3-(3,3-dimethylbutan-2-yloxy)propan-2-yl]methanesulfonamide?

The InChIKey is BAWFZGDBSVNPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O3S/c1-15(17(2,3)4)23-14-16(13-19-11-9-10-12-19)20(18(5,6)7)24(8,21)22/h9-10,15-16H,11-14H2,1-8H3.

What are the key properties of N-tert-butyl-N-[1-(2,5-dihydropyrrol-1-yl)-3-(3,3-dimethylbutan-2-yloxy)propan-2-yl]methanesulfonamide?

N-tert-butyl-N-[1-(2,5-dihydropyrrol-1-yl)-3-(3,3-dimethylbutan-2-yloxy)propan-2-yl]methanesulfonamide has a molecular weight of 360.56 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[1-(2,5-dihydropyrrol-1-yl)-3-(3,3-dimethylbutan-2-yloxy)propan-2-yl]methanesulfonamide is sourced from PubChem (CID 70799788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).