1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone

C19H20ClN3O3S — CID 8642765

IUPAC1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H20ClN3O3S/c20-16-3-1-2-15(12-16)13-21-8-10-22(11-9-21)19(24)14-27-18-6-4-17(5-7-18)23(25)26/h1-7,12H,8-11,13-14H2
InChIKeyREONCPLSHGHWFO-UHFFFAOYSA-N
MW405.91 g/mol
LogP3.68
Rot. Bonds6

About 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone (PubChem CID 8642765) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
PubChem CID8642765
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H20ClN3O3S/c20-16-3-1-2-15(12-16)13-21-8-10-22(11-9-21)19(24)14-27-18-6-4-17(5-7-18)23(25)26/h1-7,12H,8-11,13-14H2
InChIKeyREONCPLSHGHWFO-UHFFFAOYSA-N
XLogP3.68
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.68
H-Bond Donors ≤ 50
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 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone 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

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 33135080
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 39713483
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-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 17476648
1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43391770
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23885384
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42124147
2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045018

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone (CID 8642765) is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone is O=C(CSc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The InChIKey is REONCPLSHGHWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c20-16-3-1-2-15(12-16)13-21-8-10-22(11-9-21)19(24)14-27-18-6-4-17(5-7-18)23(25)26/h1-7,12H,8-11,13-14H2.
What are the key properties of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone has a molecular weight of 405.91 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone is sourced from PubChem (CID 8642765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).