[4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C23H19ClFN3O3S — CID 4101662

IUPAC[4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H19ClFN3O3S/c24-17-2-1-3-20(15-17)32-22-9-4-16(14-21(22)28(30)31)23(29)27-12-10-26(11-13-27)19-7-5-18(25)6-8-19/h1-9,14-15H,10-13H2
InChIKeyIEQMNKZXZCKXOA-UHFFFAOYSA-N
MW471.94 g/mol
LogP5.50
Rot. Bonds5

About [4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 4101662) has the molecular formula C23H19ClFN3O3S and a molecular weight of 471.94 g/mol. Its IUPAC name is [4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID4101662
Molecular FormulaC23H19ClFN3O3S
Molecular Weight471.94 g/mol
Exact Mass471.08
IUPAC Name[4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H19ClFN3O3S/c24-17-2-1-3-20(15-17)32-22-9-4-16(14-21(22)28(30)31)23(29)27-12-10-26(11-13-27)19-7-5-18(25)6-8-19/h1-9,14-15H,10-13H2
InChIKeyIEQMNKZXZCKXOA-UHFFFAOYSA-N
XLogP5.50
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.50
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

(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1221491
[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 4530606
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081443
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568237
[4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568356
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857
(4-chloro-3-nitrophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4820494
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 52724340
4-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 4088936
4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide
CID 4603028

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 4101662) is [4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is O=C(c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is IEQMNKZXZCKXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O3S/c24-17-2-1-3-20(15-17)32-22-9-4-16(14-21(22)28(30)31)23(29)27-12-10-26(11-13-27)19-7-5-18(25)6-8-19/h1-9,14-15H,10-13H2.
What are the key properties of [4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 471.94 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4101662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).