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

C18H18ClN3O3S — CID 52724306

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18ClN3O3S/c19-14-1-3-15(4-2-14)20-9-11-21(12-10-20)18(23)13-26-17-7-5-16(6-8-17)22(24)25/h1-8H,9-13H2
InChIKeyVEMAYXNZUALBIV-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.69
Rot. Bonds5

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

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone (PubChem CID 52724306) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
PubChem CID52724306
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18ClN3O3S/c19-14-1-3-15(4-2-14)20-9-11-21(12-10-20)18(23)13-26-17-7-5-16(6-8-17)22(24)25/h1-8H,9-13H2
InChIKeyVEMAYXNZUALBIV-UHFFFAOYSA-N
XLogP3.69
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.69
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'}

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43391770
3-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 4587411
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9161002
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 33135080
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 46795796
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 8642765
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46817248

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone (CID 52724306) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone is O=C(CSc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The InChIKey is VEMAYXNZUALBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c19-14-1-3-15(4-2-14)20-9-11-21(12-10-20)18(23)13-26-17-7-5-16(6-8-17)22(24)25/h1-8H,9-13H2.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone has a molecular weight of 391.88 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone is sourced from PubChem (CID 52724306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).