3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C20H22ClF3N4O5S — CID 24980054

IUPAC3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22ClF3N4O5S/c21-15-4-3-13(11-14(15)20(22,23)24)34(32,33)27-9-7-26(8-10-27)16(29)12-28-17(30)19(25-18(28)31)5-1-2-6-19/h3-4,11H,1-2,5-10,12H2,(H,25,31)
InChIKeyBOTAWEQKQQMSQE-UHFFFAOYSA-N
MW522.93 g/mol
LogP2.06
Rot. Bonds4

About 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 24980054) has the molecular formula C20H22ClF3N4O5S and a molecular weight of 522.93 g/mol. Its IUPAC name is 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID24980054
Molecular FormulaC20H22ClF3N4O5S
Molecular Weight522.93 g/mol
Exact Mass522.10
IUPAC Name3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22ClF3N4O5S/c21-15-4-3-13(11-14(15)20(22,23)24)34(32,33)27-9-7-26(8-10-27)16(29)12-28-17(30)19(25-18(28)31)5-1-2-6-19/h3-4,11H,1-2,5-10,12H2,(H,25,31)
InChIKeyBOTAWEQKQQMSQE-UHFFFAOYSA-N
XLogP2.06
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.93
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 24980054) is 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is BOTAWEQKQQMSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O5S/c21-15-4-3-13(11-14(15)20(22,23)24)34(32,33)27-9-7-26(8-10-27)16(29)12-28-17(30)19(25-18(28)31)5-1-2-6-19/h3-4,11H,1-2,5-10,12H2,(H,25,31).
What are the key properties of 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 522.93 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 24980054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).