N-(2-fluorophenyl)sulfanyl-4-(piperazin-1-ylmethyl)aniline

C17H20FN3S — CID 137446609

IUPACN-(2-fluorophenyl)sulfanyl-4-(piperazin-1-ylmethyl)aniline
SMILESFc1ccccc1SNc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C17H20FN3S/c18-16-3-1-2-4-17(16)22-20-15-7-5-14(6-8-15)13-21-11-9-19-10-12-21/h1-8,19-20H,9-13H2
InChIKeyXRBOIKWTVPHGAM-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.35
Rot. Bonds5

About N-(2-fluorophenyl)sulfanyl-4-(piperazin-1-ylmethyl)aniline

N-(2-fluorophenyl)sulfanyl-4-(piperazin-1-ylmethyl)aniline (PubChem CID 137446609) has the molecular formula C17H20FN3S and a molecular weight of 317.43 g/mol. Its IUPAC name is N-(2-fluorophenyl)sulfanyl-4-(piperazin-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-(2-fluorophenyl)sulfanyl-4-(piperazin-1-ylmethyl)aniline
PubChem CID137446609
Molecular FormulaC17H20FN3S
Molecular Weight317.43 g/mol
Exact Mass317.14
IUPAC NameN-(2-fluorophenyl)sulfanyl-4-(piperazin-1-ylmethyl)aniline
SMILESFc1ccccc1SNc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C17H20FN3S/c18-16-3-1-2-4-17(16)22-20-15-7-5-14(6-8-15)13-21-11-9-19-10-12-21/h1-8,19-20H,9-13H2
InChIKeyXRBOIKWTVPHGAM-UHFFFAOYSA-N
XLogP3.35
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)sulfanyl-4-(piperazin-1-ylmethyl)aniline?
The IUPAC name of N-(2-fluorophenyl)sulfanyl-4-(piperazin-1-ylmethyl)aniline (CID 137446609) is N-(2-fluorophenyl)sulfanyl-4-(piperazin-1-ylmethyl)aniline.
What is the SMILES notation for N-(2-fluorophenyl)sulfanyl-4-(piperazin-1-ylmethyl)aniline?
The canonical SMILES for N-(2-fluorophenyl)sulfanyl-4-(piperazin-1-ylmethyl)aniline is Fc1ccccc1SNc1ccc(CN2CCNCC2)cc1.
What is the InChIKey of N-(2-fluorophenyl)sulfanyl-4-(piperazin-1-ylmethyl)aniline?
The InChIKey is XRBOIKWTVPHGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3S/c18-16-3-1-2-4-17(16)22-20-15-7-5-14(6-8-15)13-21-11-9-19-10-12-21/h1-8,19-20H,9-13H2.
What are the key properties of N-(2-fluorophenyl)sulfanyl-4-(piperazin-1-ylmethyl)aniline?
N-(2-fluorophenyl)sulfanyl-4-(piperazin-1-ylmethyl)aniline has a molecular weight of 317.43 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)sulfanyl-4-(piperazin-1-ylmethyl)aniline is sourced from PubChem (CID 137446609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).