1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine

C18H18ClF3N2O3S — CID 1305618

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C18H18ClF3N2O3S/c1-27-14-4-2-13(3-5-14)23-8-10-24(11-9-23)28(25,26)15-6-7-17(19)16(12-15)18(20,21)22/h2-7,12H,8-11H2,1H3
InChIKeyCRNGDGSPXAAVIE-UHFFFAOYSA-N
MW434.87 g/mol
LogP3.88
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine (PubChem CID 1305618) has the molecular formula C18H18ClF3N2O3S and a molecular weight of 434.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine
PubChem CID1305618
Molecular FormulaC18H18ClF3N2O3S
Molecular Weight434.87 g/mol
Exact Mass434.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C18H18ClF3N2O3S/c1-27-14-4-2-13(3-5-14)23-8-10-24(11-9-23)28(25,26)15-6-7-17(19)16(12-15)18(20,21)22/h2-7,12H,8-11H2,1H3
InChIKeyCRNGDGSPXAAVIE-UHFFFAOYSA-N
XLogP3.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-((4-Chlorophenyl)sulfonyl)-4-(2-methoxyphenyl)piperazine
CID 1068085
1-[(4-Chloro-3-methoxyphenyl)sulfonyl]-4-(2-fluorophenyl)piperazine
CID 1260301
(2R)-1-(4-tert-Butoxy-2-chlorophenylsulfonyl)-4-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpiperazine
CID 44247975
(2R)-1-(2-Chloro-4-ethoxyphenylsulfonyl)-4-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpiperazine
CID 44247977
(2R)-1-(2-Chloro-4-(difluoromethoxy)phenylsulfonyl)-4-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpiperazine
CID 44248455
N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide
CID 71584157
1-((4-Chloro-3-methoxyphenyl)sulfonyl)-4-(4-fluorophenyl)piperazine
CID 660922
1-[(2-Methoxy-5-methylphenyl)sulfonyl]-4-(4-methoxyphenyl)piperazine
CID 1242019
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4879517
4-chloro-N-(1-(2-(3-(diethylamino)propoxy)phenyl)ethyl)-N-(2,5-difluorophenyl)benzenesulfonamide
CID 44414662
2-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]phenoxy]-N,N-dimethylethanamine
CID 91800814
1-(4-Chloro-benzenesulfonyl)-6-methoxy-1,2,3,4-tetrahydro-quinoline
CID 802840

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine (CID 1305618) is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine?
The InChIKey is CRNGDGSPXAAVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O3S/c1-27-14-4-2-13(3-5-14)23-8-10-24(11-9-23)28(25,26)15-6-7-17(19)16(12-15)18(20,21)22/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine?
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine has a molecular weight of 434.87 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 1305618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).