N-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide

C17H16Cl2FN3O2S2 — CID 2212219

IUPACN-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H16Cl2FN3O2S2/c18-12-1-4-14(5-2-12)27(24,25)23-9-7-22(8-10-23)17(26)21-13-3-6-16(20)15(19)11-13/h1-6,11H,7-10H2,(H,21,26)
InChIKeyFJLGWSLQOLJLJA-UHFFFAOYSA-N
MW448.37 g/mol
LogP3.84
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide

N-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 2212219) has the molecular formula C17H16Cl2FN3O2S2 and a molecular weight of 448.37 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID2212219
Molecular FormulaC17H16Cl2FN3O2S2
Molecular Weight448.37 g/mol
Exact Mass447.00
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H16Cl2FN3O2S2/c18-12-1-4-14(5-2-12)27(24,25)23-9-7-22(8-10-23)17(26)21-13-3-6-16(20)15(19)11-13/h1-6,11H,7-10H2,(H,21,26)
InChIKeyFJLGWSLQOLJLJA-UHFFFAOYSA-N
XLogP3.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Chlorophenyl)-4-(phenylsulfonyl)piperazine
CID 710994
Piperazine, 1-(3-chlorophenyl)-4-[(4-chlorophenyl)sulfonyl]-
CID 985376
1-[(4-Chlorophenyl)sulfonyl]-4-(4-fluorophenyl)piperazine
CID 985365
4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 1246099
N-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2444344
4-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide
CID 2446123
4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 2956368
4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 24650532
N-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-butyl}-4-fluoro-benzenesulfonamide
CID 44403232
1-(4-Chlorophenyl)sulfonyl-4-phenylpiperazine
CID 710430
N-(2-chlorophenyl)-4-(phenylsulfonyl)piperazine-1-carbothioamide
CID 20180747
4-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 997674

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide (CID 2212219) is N-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide is O=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is FJLGWSLQOLJLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FN3O2S2/c18-12-1-4-14(5-2-12)27(24,25)23-9-7-22(8-10-23)17(26)21-13-3-6-16(20)15(19)11-13/h1-6,11H,7-10H2,(H,21,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
N-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 448.37 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 2212219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).