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

C25H40N4O7S2 — CID 162365322

IUPACtert-butyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1
InChIInChI=1S/C25H40N4O7S2/c1-6-28(7-2)37(32,33)21-10-12-22(13-11-21)38(34,35)29-14-8-9-20(19-29)23(30)26-15-17-27(18-16-26)24(31)36-25(3,4)5/h10-13,20H,6-9,14-19H2,1-5H3/t20-/m1/s1
InChIKeySQVQIELGGJSKTE-HXUWFJFHSA-N
MW572.75 g/mol
LogP2.20
Rot. Bonds7

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

tert-butyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 162365322) has the molecular formula C25H40N4O7S2 and a molecular weight of 572.75 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID162365322
Molecular FormulaC25H40N4O7S2
Molecular Weight572.75 g/mol
Exact Mass572.23
IUPAC Nametert-butyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1
InChIInChI=1S/C25H40N4O7S2/c1-6-28(7-2)37(32,33)21-10-12-22(13-11-21)38(34,35)29-14-8-9-20(19-29)23(30)26-15-17-27(18-16-26)24(31)36-25(3,4)5/h10-13,20H,6-9,14-19H2,1-5H3/t20-/m1/s1
InChIKeySQVQIELGGJSKTE-HXUWFJFHSA-N
XLogP2.20
TPSA124.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 52.20
H-Bond Donors ≤ 50
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]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate (CID 162365322) is tert-butyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(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]piperazine-1-carboxylate?
The InChIKey is SQVQIELGGJSKTE-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H40N4O7S2/c1-6-28(7-2)37(32,33)21-10-12-22(13-11-21)38(34,35)29-14-8-9-20(19-29)23(30)26-15-17-27(18-16-26)24(31)36-25(3,4)5/h10-13,20H,6-9,14-19H2,1-5H3/t20-/m1/s1.
What are the key properties of tert-butyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 572.75 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 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]piperazine-1-carboxylate is sourced from PubChem (CID 162365322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).