ethyl (3R)-1-[4-(diethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate

C19H28N2O5S — CID 162365373

IUPACethyl (3R)-1-[4-(diethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(CC)CC)cc2)C1
InChIInChI=1S/C19H28N2O5S/c1-4-20(5-2)18(22)15-9-11-17(12-10-15)27(24,25)21-13-7-8-16(14-21)19(23)26-6-3/h9-12,16H,4-8,13-14H2,1-3H3/t16-/m1/s1
InChIKeyYSUUVFJCZAWERZ-MRXNPFEDSA-N
MW396.51 g/mol
LogP2.13
Rot. Bonds7

About ethyl (3R)-1-[4-(diethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate

ethyl (3R)-1-[4-(diethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 162365373) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is ethyl (3R)-1-[4-(diethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-(diethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID162365373
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Nameethyl (3R)-1-[4-(diethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(CC)CC)cc2)C1
InChIInChI=1S/C19H28N2O5S/c1-4-20(5-2)18(22)15-9-11-17(12-10-15)27(24,25)21-13-7-8-16(14-21)19(23)26-6-3/h9-12,16H,4-8,13-14H2,1-3H3/t16-/m1/s1
InChIKeyYSUUVFJCZAWERZ-MRXNPFEDSA-N
XLogP2.13
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-(diethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-(diethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate (CID 162365373) is ethyl (3R)-1-[4-(diethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-(diethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-(diethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(CC)CC)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[4-(diethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is YSUUVFJCZAWERZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-4-20(5-2)18(22)15-9-11-17(12-10-15)27(24,25)21-13-7-8-16(14-21)19(23)26-6-3/h9-12,16H,4-8,13-14H2,1-3H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-(diethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate?
ethyl (3R)-1-[4-(diethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-(diethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 162365373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).