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

C23H36N4O7S2 — CID 162365437

IUPACethyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)C2)CC1
InChIInChI=1S/C23H36N4O7S2/c1-4-26(5-2)35(30,31)20-9-11-21(12-10-20)36(32,33)27-13-7-8-19(18-27)22(28)24-14-16-25(17-15-24)23(29)34-6-3/h9-12,19H,4-8,13-18H2,1-3H3/t19-/m1/s1
InChIKeyWHBHQGFDOPYJAB-LJQANCHMSA-N
MW544.70 g/mol
LogP1.42
Rot. Bonds8

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

ethyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 162365437) has the molecular formula C23H36N4O7S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is ethyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID162365437
Molecular FormulaC23H36N4O7S2
Molecular Weight544.70 g/mol
Exact Mass544.20
IUPAC Nameethyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)C2)CC1
InChIInChI=1S/C23H36N4O7S2/c1-4-26(5-2)35(30,31)20-9-11-21(12-10-20)36(32,33)27-13-7-8-19(18-27)22(28)24-14-16-25(17-15-24)23(29)34-6-3/h9-12,19H,4-8,13-18H2,1-3H3/t19-/m1/s1
InChIKeyWHBHQGFDOPYJAB-LJQANCHMSA-N
XLogP1.42
TPSA124.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate (CID 162365437) is ethyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)C2)CC1.
What is the InChIKey of ethyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is WHBHQGFDOPYJAB-LJQANCHMSA-N. The full InChI is InChI=1S/C23H36N4O7S2/c1-4-26(5-2)35(30,31)20-9-11-21(12-10-20)36(32,33)27-13-7-8-19(18-27)22(28)24-14-16-25(17-15-24)23(29)34-6-3/h9-12,19H,4-8,13-18H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 544.70 g/mol, XLogP of 1.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 162365437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).