1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(2-fluorophenyl)piperazine

C23H21ClFN3O2S — CID 3754738

IUPAC1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(2-fluorophenyl)piperazine
SMILESO=[N+]([O-])c1cc(CN2CCN(c3ccccc3F)CC2)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClFN3O2S/c24-18-6-8-19(9-7-18)31-23-10-5-17(15-22(23)28(29)30)16-26-11-13-27(14-12-26)21-4-2-1-3-20(21)25/h1-10,15H,11-14,16H2
InChIKeyMJGWVYCQRIOEDY-UHFFFAOYSA-N
MW457.96 g/mol
LogP5.86
Rot. Bonds6

About 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(2-fluorophenyl)piperazine

1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(2-fluorophenyl)piperazine (PubChem CID 3754738) has the molecular formula C23H21ClFN3O2S and a molecular weight of 457.96 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(2-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(2-fluorophenyl)piperazine
PubChem CID3754738
Molecular FormulaC23H21ClFN3O2S
Molecular Weight457.96 g/mol
Exact Mass457.10
IUPAC Name1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(2-fluorophenyl)piperazine
SMILESO=[N+]([O-])c1cc(CN2CCN(c3ccccc3F)CC2)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClFN3O2S/c24-18-6-8-19(9-7-18)31-23-10-5-17(15-22(23)28(29)30)16-26-11-13-27(14-12-26)21-4-2-1-3-20(21)25/h1-10,15H,11-14,16H2
InChIKeyMJGWVYCQRIOEDY-UHFFFAOYSA-N
XLogP5.86
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 55.86
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-Chlorophenyl)sulfanyl]-3-nitrobenzyl}pyrrolidine
CID 1491020
1-{4-[(4-Chlorophenyl)sulfanyl]-3-nitrobenzyl}-4-methylpiperazine
CID 1491023
3-(2-Chlorophenothiazin-10-yl)propyl-dimethyl-[(4-nitrophenyl)methyl]azanium chloride
CID 44439024
2-Chloro-10-[(3-nitrophenyl)methyl]phenothiazine
CID 168284960
3-(2-Chlorophenothiazin-10-yl)propyl-dimethyl-[(4-nitrophenyl)methyl]ammonium
CID 16727666
1-{4-[(2-Chlorophenyl)sulfanyl]-3-nitrobenzoyl}-4-(4-fluorophenyl)piperazine
CID 4095504
1-{4-[(3-Chlorophenyl)sulfanyl]-3-nitrobenzoyl}-4-(4-fluorophenyl)piperazine
CID 4101662
Ams_cnc_ID-7385475
CID 168434069
4-Chlorophenyl 4-{[(4-fluorophenyl)sulfanyl]methyl}-2-nitrophenyl sulfide
CID 4271638
1-[4-(2-Chlorophenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
CID 26693536
4-chloro-N-(4-fluorophenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 42853491
1-[3-[4-(4-Fluorophenyl)sulfanyl-3-nitrophenyl]propyl]-4-methylpiperazine
CID 170863361

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(2-fluorophenyl)piperazine?
The IUPAC name of 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(2-fluorophenyl)piperazine (CID 3754738) is 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(2-fluorophenyl)piperazine.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(2-fluorophenyl)piperazine?
The canonical SMILES for 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(2-fluorophenyl)piperazine is O=[N+]([O-])c1cc(CN2CCN(c3ccccc3F)CC2)ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(2-fluorophenyl)piperazine?
The InChIKey is MJGWVYCQRIOEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O2S/c24-18-6-8-19(9-7-18)31-23-10-5-17(15-22(23)28(29)30)16-26-11-13-27(14-12-26)21-4-2-1-3-20(21)25/h1-10,15H,11-14,16H2.
What are the key properties of 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(2-fluorophenyl)piperazine?
1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-(2-fluorophenyl)piperazine has a molecular weight of 457.96 g/mol, XLogP of 5.86, 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)sulfanyl-3-nitrophenyl]methyl]-4-(2-fluorophenyl)piperazine is sourced from PubChem (CID 3754738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).