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

C18H20N4O4S2 — CID 1246654

IUPACN-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C18H20N4O4S2/c23-22(24)16-6-8-17(9-7-16)28(25,26)21-12-10-20(11-13-21)18(27)19-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,19,27)
InChIKeyWAIYJOBKVVGFCF-UHFFFAOYSA-N
MW420.52 g/mol
LogP1.98
Rot. Bonds5

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

N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 1246654) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID1246654
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC NameN-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C18H20N4O4S2/c23-22(24)16-6-8-17(9-7-16)28(25,26)21-12-10-20(11-13-21)18(27)19-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,19,27)
InChIKeyWAIYJOBKVVGFCF-UHFFFAOYSA-N
XLogP1.98
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8743683
N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide
CID 46227655
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2208118
4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 1247634
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone
CID 9082198
N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2442236
4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 4770827
(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide
CID 102025765
N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
CID 7944146
N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2957852
[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 19132990
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide (CID 1246654) is N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccccc3)CC2)cc1.
What is the InChIKey of N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is WAIYJOBKVVGFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c23-22(24)16-6-8-17(9-7-16)28(25,26)21-12-10-20(11-13-21)18(27)19-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,19,27).
What are the key properties of N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide?
N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 420.52 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 1246654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).