N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide

C18H20ClN3O2S2 — CID 8743683

IUPACN-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C18H20ClN3O2S2/c19-16-6-8-17(9-7-16)26(23,24)22-12-10-21(11-13-22)18(25)20-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,25)
InChIKeyOCWIZLLLNFFDRF-UHFFFAOYSA-N
MW409.96 g/mol
LogP2.72
Rot. Bonds4

About N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide

N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 8743683) has the molecular formula C18H20ClN3O2S2 and a molecular weight of 409.96 g/mol. Its IUPAC name is N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID8743683
Molecular FormulaC18H20ClN3O2S2
Molecular Weight409.96 g/mol
Exact Mass409.07
IUPAC NameN-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C18H20ClN3O2S2/c19-16-6-8-17(9-7-16)26(23,24)22-12-10-21(11-13-22)18(25)20-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,25)
InChIKeyOCWIZLLLNFFDRF-UHFFFAOYSA-N
XLogP2.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 52.72
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

N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2208118
N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
CID 1246654
N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3680294
N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2442236
4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 8743565
N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
CID 7944146
N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide
CID 3717870
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 43874767
4-(4-chlorophenyl)sulfonyl-N-[[4-(diethylcarbamoyl)phenyl]methyl]piperazine-1-carboxamide
CID 55795812
N-[2-(benzylcarbamoyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189444
4-(4-chlorophenyl)sulfonyl-N,N-diphenylpiperazine-1-carboxamide
CID 991664

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide (CID 8743683) is N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide is O=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is OCWIZLLLNFFDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2S2/c19-16-6-8-17(9-7-16)26(23,24)22-12-10-21(11-13-22)18(25)20-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,25).
What are the key properties of N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 409.96 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 8743683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).