ethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate

C18H27N3O5S — CID 47952715

IUPACethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIInChI=1S/C18H27N3O5S/c1-4-19(5-2)17(22)15-7-9-16(10-8-15)27(24,25)21-13-11-20(12-14-21)18(23)26-6-3/h7-10H,4-6,11-14H2,1-3H3
InChIKeyQQFSUKBOQWROFR-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.63
Rot. Bonds6

About ethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 47952715) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID47952715
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Nameethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIInChI=1S/C18H27N3O5S/c1-4-19(5-2)17(22)15-7-9-16(10-8-15)27(24,25)21-13-11-20(12-14-21)18(23)26-6-3/h7-10H,4-6,11-14H2,1-3H3
InChIKeyQQFSUKBOQWROFR-UHFFFAOYSA-N
XLogP1.63
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate (CID 47952715) is ethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CC)CC)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is QQFSUKBOQWROFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-4-19(5-2)17(22)15-7-9-16(10-8-15)27(24,25)21-13-11-20(12-14-21)18(23)26-6-3/h7-10H,4-6,11-14H2,1-3H3.
What are the key properties of ethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 47952715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).