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[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone

C18H22ClF3N2O3S — CID 94117035

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C([C@H]1CCC[C@@H](C(F)(F)F)C1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H22ClF3N2O3S/c19-15-5-2-6-16(12-15)28(26,27)24-9-7-23(8-10-24)17(25)13-3-1-4-14(11-13)18(20,21)22/h2,5-6,12-14H,1,3-4,7-11H2/t13-,14+/m0/s1
InChIKeyUGGBCGVFQRHIKT-UONOGXRCSA-N
MW438.90 g/mol
LogP3.54
Rot. Bonds3

About [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone

[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 94117035) has the molecular formula C18H22ClF3N2O3S and a molecular weight of 438.90 g/mol. Its IUPAC name is [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone
PubChem CID94117035
Molecular FormulaC18H22ClF3N2O3S
Molecular Weight438.90 g/mol
Exact Mass438.10
IUPAC Name[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C([C@H]1CCC[C@@H](C(F)(F)F)C1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H22ClF3N2O3S/c19-15-5-2-6-16(12-15)28(26,27)24-9-7-23(8-10-24)17(25)13-3-1-4-14(11-13)18(20,21)22/h2,5-6,12-14H,1,3-4,7-11H2/t13-,14+/m0/s1
InChIKeyUGGBCGVFQRHIKT-UONOGXRCSA-N
XLogP3.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone (CID 94117035) is [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone is O=C([C@H]1CCC[C@@H](C(F)(F)F)C1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is UGGBCGVFQRHIKT-UONOGXRCSA-N. The full InChI is InChI=1S/C18H22ClF3N2O3S/c19-15-5-2-6-16(12-15)28(26,27)24-9-7-23(8-10-24)17(25)13-3-1-4-14(11-13)18(20,21)22/h2,5-6,12-14H,1,3-4,7-11H2/t13-,14+/m0/s1.
What are the key properties of [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone?
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 438.90 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 94117035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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