2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone

C18H21N4O3S+ — CID 9226217

IUPAC2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C18H20N4O3S/c23-18(14-26-17-3-1-16(2-4-17)22(24)25)21-11-9-20(10-12-21)13-15-5-7-19-8-6-15/h1-8H,9-14H2/p+1
InChIKeyNERQTNISSBWQNS-UHFFFAOYSA-O
MW373.46 g/mol
LogP1.01
Rot. Bonds6

About 2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone

2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone (PubChem CID 9226217) has the molecular formula C18H21N4O3S+ and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
PubChem CID9226217
Molecular FormulaC18H21N4O3S+
Molecular Weight373.46 g/mol
Exact Mass373.13
IUPAC Name2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C18H20N4O3S/c23-18(14-26-17-3-1-16(2-4-17)22(24)25)21-11-9-20(10-12-21)13-15-5-7-19-8-6-15/h1-8H,9-14H2/p+1
InChIKeyNERQTNISSBWQNS-UHFFFAOYSA-O
XLogP1.01
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.01
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'}

Analyze 2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226313
1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium
CID 4745770
(5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226307
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582
1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43391770
2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium
CID 44661394
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46817248
1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4753887
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226665

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone (CID 9226217) is 2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone is O=C(CSc1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The InChIKey is NERQTNISSBWQNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4O3S/c23-18(14-26-17-3-1-16(2-4-17)22(24)25)21-11-9-20(10-12-21)13-15-5-7-19-8-6-15/h1-8H,9-14H2/p+1.
What are the key properties of 2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone?
2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone has a molecular weight of 373.46 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 9226217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).