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

C26H42N4O7S2 — CID 162365331

IUPACtert-butyl 4-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1
InChIInChI=1S/C26H42N4O7S2/c1-6-29(7-2)38(33,34)22-10-12-23(13-11-22)39(35,36)30-16-8-9-20(19-30)24(31)27-21-14-17-28(18-15-21)25(32)37-26(3,4)5/h10-13,20-21H,6-9,14-19H2,1-5H3,(H,27,31)/t20-/m1/s1
InChIKeyOYJRWYWTBXZQMB-HXUWFJFHSA-N
MW586.78 g/mol
LogP2.63
Rot. Bonds8

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

tert-butyl 4-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 162365331) has the molecular formula C26H42N4O7S2 and a molecular weight of 586.78 g/mol. Its IUPAC name is tert-butyl 4-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID162365331
Molecular FormulaC26H42N4O7S2
Molecular Weight586.78 g/mol
Exact Mass586.25
IUPAC Nametert-butyl 4-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1
InChIInChI=1S/C26H42N4O7S2/c1-6-29(7-2)38(33,34)22-10-12-23(13-11-22)39(35,36)30-16-8-9-20(19-30)24(31)27-21-14-17-28(18-15-21)25(32)37-26(3,4)5/h10-13,20-21H,6-9,14-19H2,1-5H3,(H,27,31)/t20-/m1/s1
InChIKeyOYJRWYWTBXZQMB-HXUWFJFHSA-N
XLogP2.63
TPSA133.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.78
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]piperidine-1-carboxylate (CID 162365331) is tert-butyl 4-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]piperidine-1-carboxylate is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1.
What is the InChIKey of tert-butyl 4-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is OYJRWYWTBXZQMB-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H42N4O7S2/c1-6-29(7-2)38(33,34)22-10-12-23(13-11-22)39(35,36)30-16-8-9-20(19-30)24(31)27-21-14-17-28(18-15-21)25(32)37-26(3,4)5/h10-13,20-21H,6-9,14-19H2,1-5H3,(H,27,31)/t20-/m1/s1.
What are the key properties of tert-butyl 4-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 586.78 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 162365331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).