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

C19H20ClN3O3S — CID 26756582

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20ClN3O3S/c20-16-3-1-15(2-4-16)13-21-9-11-22(12-10-21)19(24)14-27-18-7-5-17(6-8-18)23(25)26/h1-8H,9-14H2
InChIKeyZUPWSTWIRYSXIF-UHFFFAOYSA-N
MW405.91 g/mol
LogP3.68
Rot. Bonds6

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

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone (PubChem CID 26756582) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
PubChem CID26756582
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20ClN3O3S/c20-16-3-1-15(2-4-16)13-21-9-11-22(12-10-21)19(24)14-27-18-7-5-17(6-8-18)23(25)26/h1-8H,9-14H2
InChIKeyZUPWSTWIRYSXIF-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'}

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Related Compounds

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 8642765
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46817248
4-[(4-chlorophenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 17299501
4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 34566236
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 31370271
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 33135080
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43391770
2-(2-chloro-4-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263902

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone (CID 26756582) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone is O=C(CSc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The InChIKey is ZUPWSTWIRYSXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c20-16-3-1-15(2-4-16)13-21-9-11-22(12-10-21)19(24)14-27-18-7-5-17(6-8-18)23(25)26/h1-8H,9-14H2.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
1-[4-[(4-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-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone is sourced from PubChem (CID 26756582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).