tert-butyl 2-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylate

C27H42N4O7S2 — CID 162365454

About tert-butyl 2-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylate

tert-butyl 2-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylate (PubChem CID 162365454) has the molecular formula C27H42N4O7S2 and a molecular weight of 598.79 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
• PubChem CID: 162365454
• Molecular Formula: C27H42N4O7S2
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.25
• IUPAC Name: tert-butyl 2-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
• SMILES: CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC4(CCN(C(=O)OC(C)(C)C)C4)C3)C2)cc1
• InChI: InChI=1S/C27H42N4O7S2/c1-6-30(7-2)39(34,35)22-10-12-23(13-11-22)40(36,37)31-15-8-9-21(17-31)24(32)29-19-27(20-29)14-16-28(18-27)25(33)38-26(3,4)5/h10-13,21H,6-9,14-20H2,1-5H3/t21-/m1/s1
• InChIKey: ZXGRINVBJJXTIA-OAQYLSRUSA-N
• XLogP: 2.59
• TPSA: 124.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylate?

The IUPAC name of tert-butyl 2-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylate (CID 162365454) is tert-butyl 2-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylate?

The canonical SMILES for tert-butyl 2-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylate is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC4(CCN(C(=O)OC(C)(C)C)C4)C3)C2)cc1.

What is the InChIKey of tert-butyl 2-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylate?

The InChIKey is ZXGRINVBJJXTIA-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H42N4O7S2/c1-6-30(7-2)39(34,35)22-10-12-23(13-11-22)40(36,37)31-15-8-9-21(17-31)24(32)29-19-27(20-29)14-16-28(18-27)25(33)38-26(3,4)5/h10-13,21H,6-9,14-20H2,1-5H3/t21-/m1/s1.

What are the key properties of tert-butyl 2-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylate?

tert-butyl 2-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylate has a molecular weight of 598.79 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylate is sourced from PubChem (CID 162365454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).