tert-butyl N-[2-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate;ethene

C25H42N4O7S2 — CID 162365413

About tert-butyl N-[2-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate;ethene

tert-butyl N-[2-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate;ethene (PubChem CID 162365413) has the molecular formula C25H42N4O7S2 and a molecular weight of 574.77 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate;ethene.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate;ethene
• PubChem CID: 162365413
• Molecular Formula: C25H42N4O7S2
• Molecular Weight: 574.77 g/mol
• Exact Mass: 574.25
• IUPAC Name: tert-butyl N-[2-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate;ethene
• SMILES: C=C.CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCNC(=O)OC(C)(C)C)C2)cc1
• InChI: InChI=1S/C23H38N4O7S2.C2H4/c1-6-26(7-2)35(30,31)19-10-12-20(13-11-19)36(32,33)27-16-8-9-18(17-27)21(28)24-14-15-25-22(29)34-23(3,4)5;1-2/h10-13,18H,6-9,14-17H2,1-5H3,(H,24,28)(H,25,29);1-2H2/t18-;/m1./s1
• InChIKey: JGFNSJDODVQQNQ-GMUIIQOCSA-N
• XLogP: 2.56
• TPSA: 142.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate;ethene?

The IUPAC name of tert-butyl N-[2-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate;ethene (CID 162365413) is tert-butyl N-[2-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate;ethene.

What is the SMILES notation for tert-butyl N-[2-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate;ethene?

The canonical SMILES for tert-butyl N-[2-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate;ethene is C=C.CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCNC(=O)OC(C)(C)C)C2)cc1.

What is the InChIKey of tert-butyl N-[2-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate;ethene?

The InChIKey is JGFNSJDODVQQNQ-GMUIIQOCSA-N. The full InChI is InChI=1S/C23H38N4O7S2.C2H4/c1-6-26(7-2)35(30,31)19-10-12-20(13-11-19)36(32,33)27-16-8-9-18(17-27)21(28)24-14-15-25-22(29)34-23(3,4)5;1-2/h10-13,18H,6-9,14-17H2,1-5H3,(H,24,28)(H,25,29);1-2H2/t18-;/m1./s1.

What are the key properties of tert-butyl N-[2-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate;ethene?

tert-butyl N-[2-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate;ethene has a molecular weight of 574.77 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate;ethene is sourced from PubChem (CID 162365413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).