tert-butyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate

C24H38N4O7S2 — CID 162365479

IUPACtert-butyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CN(C(=O)OC(C)(C)C)C3)C2)cc1
InChIInChI=1S/C24H38N4O7S2/c1-6-27(7-2)36(31,32)20-10-12-21(13-11-20)37(33,34)28-14-8-9-18(15-28)22(29)25-19-16-26(17-19)23(30)35-24(3,4)5/h10-13,18-19H,6-9,14-17H2,1-5H3,(H,25,29)/t18-/m1/s1
InChIKeyZUYIISBULRHOSZ-GOSISDBHSA-N
MW558.72 g/mol
LogP1.85
Rot. Bonds8

About tert-butyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate (PubChem CID 162365479) has the molecular formula C24H38N4O7S2 and a molecular weight of 558.72 g/mol. Its IUPAC name is tert-butyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate
PubChem CID162365479
Molecular FormulaC24H38N4O7S2
Molecular Weight558.72 g/mol
Exact Mass558.22
IUPAC Nametert-butyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CN(C(=O)OC(C)(C)C)C3)C2)cc1
InChIInChI=1S/C24H38N4O7S2/c1-6-27(7-2)36(31,32)20-10-12-21(13-11-20)37(33,34)28-14-8-9-18(15-28)22(29)25-19-16-26(17-19)23(30)35-24(3,4)5/h10-13,18-19H,6-9,14-17H2,1-5H3,(H,25,29)/t18-/m1/s1
InChIKeyZUYIISBULRHOSZ-GOSISDBHSA-N
XLogP1.85
TPSA133.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide
CID 3214767
Oxphos-IN-1
CID 162365284
tert-butyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 162365322
tert-butyl 4-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 162365331
tert-butyl (3S)-3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]pyrrolidine-1-carboxylate
CID 162365367
tert-butyl 2-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 162365454
tert-butyl (3R)-3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]pyrrolidine-1-carboxylate
CID 162365470
tert-butyl 6-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 166632358
(3R)-N-cyclopropyl-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide
CID 1456767
(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-N-(1-methylsulfonylazetidin-3-yl)piperidine-3-carboxamide
CID 162365313
(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-N-methyl-N-propan-2-ylpiperidine-3-carboxamide
CID 162365332
(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-N-methylpiperidine-3-carboxamide
CID 162365389

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate (CID 162365479) is tert-butyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CN(C(=O)OC(C)(C)C)C3)C2)cc1.
What is the InChIKey of tert-butyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate?
The InChIKey is ZUYIISBULRHOSZ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H38N4O7S2/c1-6-27(7-2)36(31,32)20-10-12-21(13-11-20)37(33,34)28-14-8-9-18(15-28)22(29)25-19-16-26(17-19)23(30)35-24(3,4)5/h10-13,18-19H,6-9,14-17H2,1-5H3,(H,25,29)/t18-/m1/s1.
What are the key properties of tert-butyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate has a molecular weight of 558.72 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 162365479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).