1-[3-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]propyl]-4-methylpiperazine

C20H24FN3O2S — CID 170863361

IUPAC1-[3-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]propyl]-4-methylpiperazine
SMILESCN1CCN(CCCc2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H24FN3O2S/c1-22-11-13-23(14-12-22)10-2-3-16-4-9-20(19(15-16)24(25)26)27-18-7-5-17(21)6-8-18/h4-9,15H,2-3,10-14H2,1H3
InChIKeyUDNSWIANZZMYAN-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.07
Rot. Bonds7

About 1-[3-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]propyl]-4-methylpiperazine

1-[3-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]propyl]-4-methylpiperazine (PubChem CID 170863361) has the molecular formula C20H24FN3O2S and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[3-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]propyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]propyl]-4-methylpiperazine
PubChem CID170863361
Molecular FormulaC20H24FN3O2S
Molecular Weight389.50 g/mol
Exact Mass389.16
IUPAC Name1-[3-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]propyl]-4-methylpiperazine
SMILESCN1CCN(CCCc2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H24FN3O2S/c1-22-11-13-23(14-12-22)10-2-3-16-4-9-20(19(15-16)24(25)26)27-18-7-5-17(21)6-8-18/h4-9,15H,2-3,10-14H2,1H3
InChIKeyUDNSWIANZZMYAN-UHFFFAOYSA-N
XLogP4.07
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]propyl]-4-methylpiperazine?
The IUPAC name of 1-[3-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]propyl]-4-methylpiperazine (CID 170863361) is 1-[3-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]propyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]propyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]propyl]-4-methylpiperazine is CN1CCN(CCCc2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[3-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]propyl]-4-methylpiperazine?
The InChIKey is UDNSWIANZZMYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2S/c1-22-11-13-23(14-12-22)10-2-3-16-4-9-20(19(15-16)24(25)26)27-18-7-5-17(21)6-8-18/h4-9,15H,2-3,10-14H2,1H3.
What are the key properties of 1-[3-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]propyl]-4-methylpiperazine?
1-[3-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]propyl]-4-methylpiperazine has a molecular weight of 389.50 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]propyl]-4-methylpiperazine is sourced from PubChem (CID 170863361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).