1-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea

C21H25F3N4O3S — CID 24895839

IUPAC1-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C21H25F3N4O3S/c1-15(2)27-11-13-28(14-12-27)32(30,31)19-9-7-18(8-10-19)26-20(29)25-17-5-3-16(4-6-17)21(22,23)24/h3-10,15H,11-14H2,1-2H3,(H2,25,26,29)
InChIKeySNUPLNVBDRWTFT-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.06
Rot. Bonds5

About 1-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 24895839) has the molecular formula C21H25F3N4O3S and a molecular weight of 470.52 g/mol. Its IUPAC name is 1-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID24895839
Molecular FormulaC21H25F3N4O3S
Molecular Weight470.52 g/mol
Exact Mass470.16
IUPAC Name1-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C21H25F3N4O3S/c1-15(2)27-11-13-28(14-12-27)32(30,31)19-9-7-18(8-10-19)26-20(29)25-17-5-3-16(4-6-17)21(22,23)24/h3-10,15H,11-14H2,1-2H3,(H2,25,26,29)
InChIKeySNUPLNVBDRWTFT-UHFFFAOYSA-N
XLogP4.06
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 24895839) is 1-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea is CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is SNUPLNVBDRWTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3S/c1-15(2)27-11-13-28(14-12-27)32(30,31)19-9-7-18(8-10-19)26-20(29)25-17-5-3-16(4-6-17)21(22,23)24/h3-10,15H,11-14H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 470.52 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24895839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).