[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]urea

C14H16ClF3N4O4S — CID 2533164

IUPAC[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]urea
SMILESNC(=O)NCC(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C14H16ClF3N4O4S/c15-10-2-1-9(14(16,17)18)7-11(10)27(25,26)22-5-3-21(4-6-22)12(23)8-20-13(19)24/h1-2,7H,3-6,8H2,(H3,19,20,24)
InChIKeyKIEVIGBDPMTWIX-UHFFFAOYSA-N
MW428.82 g/mol
LogP0.86
Rot. Bonds4

About [2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]urea

[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]urea (PubChem CID 2533164) has the molecular formula C14H16ClF3N4O4S and a molecular weight of 428.82 g/mol. Its IUPAC name is [2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]urea
PubChem CID2533164
Molecular FormulaC14H16ClF3N4O4S
Molecular Weight428.82 g/mol
Exact Mass428.05
IUPAC Name[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]urea
SMILESNC(=O)NCC(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C14H16ClF3N4O4S/c15-10-2-1-9(14(16,17)18)7-11(10)27(25,26)22-5-3-21(4-6-22)12(23)8-20-13(19)24/h1-2,7H,3-6,8H2,(H3,19,20,24)
InChIKeyKIEVIGBDPMTWIX-UHFFFAOYSA-N
XLogP0.86
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.82
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]urea?
The IUPAC name of [2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]urea (CID 2533164) is [2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]urea.
What is the SMILES notation for [2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]urea?
The canonical SMILES for [2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]urea is NC(=O)NCC(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of [2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]urea?
The InChIKey is KIEVIGBDPMTWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N4O4S/c15-10-2-1-9(14(16,17)18)7-11(10)27(25,26)22-5-3-21(4-6-22)12(23)8-20-13(19)24/h1-2,7H,3-6,8H2,(H3,19,20,24).
What are the key properties of [2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]urea?
[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]urea has a molecular weight of 428.82 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 2533164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).