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

C22H34N4O7S2 — CID 162365349

IUPACethyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate
SMILESCCOC(=O)N1CC(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)C2)C1
InChIInChI=1S/C22H34N4O7S2/c1-4-25(5-2)34(29,30)19-9-11-20(12-10-19)35(31,32)26-13-7-8-17(14-26)21(27)23-18-15-24(16-18)22(28)33-6-3/h9-12,17-18H,4-8,13-16H2,1-3H3,(H,23,27)/t17-/m1/s1
InChIKeyWTLWJZIVTJRJES-QGZVFWFLSA-N
MW530.67 g/mol
LogP1.07
Rot. Bonds9

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

ethyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate (PubChem CID 162365349) has the molecular formula C22H34N4O7S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is ethyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate
PubChem CID162365349
Molecular FormulaC22H34N4O7S2
Molecular Weight530.67 g/mol
Exact Mass530.19
IUPAC Nameethyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate
SMILESCCOC(=O)N1CC(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)C2)C1
InChIInChI=1S/C22H34N4O7S2/c1-4-25(5-2)34(29,30)19-9-11-20(12-10-19)35(31,32)26-13-7-8-17(14-26)21(27)23-18-15-24(16-18)22(28)33-6-3/h9-12,17-18H,4-8,13-16H2,1-3H3,(H,23,27)/t17-/m1/s1
InChIKeyWTLWJZIVTJRJES-QGZVFWFLSA-N
XLogP1.07
TPSA133.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate?
The IUPAC name of ethyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate (CID 162365349) is ethyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate?
The canonical SMILES for ethyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate is CCOC(=O)N1CC(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)C2)C1.
What is the InChIKey of ethyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate?
The InChIKey is WTLWJZIVTJRJES-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H34N4O7S2/c1-4-25(5-2)34(29,30)19-9-11-20(12-10-19)35(31,32)26-13-7-8-17(14-26)21(27)23-18-15-24(16-18)22(28)33-6-3/h9-12,17-18H,4-8,13-16H2,1-3H3,(H,23,27)/t17-/m1/s1.
What are the key properties of ethyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate?
ethyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 1.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 162365349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).