2-(3-fluorophenyl)sulfinyl-5-(4-methylpiperazin-1-yl)aniline

C17H20FN3OS — CID 142103271

IUPAC2-(3-fluorophenyl)sulfinyl-5-(4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2ccc(S(=O)c3cccc(F)c3)c(N)c2)CC1
InChIInChI=1S/C17H20FN3OS/c1-20-7-9-21(10-8-20)14-5-6-17(16(19)12-14)23(22)15-4-2-3-13(18)11-15/h2-6,11-12H,7-10,19H2,1H3
InChIKeyYQQORSPSZVYSCF-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.33
Rot. Bonds3

About 2-(3-fluorophenyl)sulfinyl-5-(4-methylpiperazin-1-yl)aniline

2-(3-fluorophenyl)sulfinyl-5-(4-methylpiperazin-1-yl)aniline (PubChem CID 142103271) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfinyl-5-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfinyl-5-(4-methylpiperazin-1-yl)aniline
PubChem CID142103271
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name2-(3-fluorophenyl)sulfinyl-5-(4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2ccc(S(=O)c3cccc(F)c3)c(N)c2)CC1
InChIInChI=1S/C17H20FN3OS/c1-20-7-9-21(10-8-20)14-5-6-17(16(19)12-14)23(22)15-4-2-3-13(18)11-15/h2-6,11-12H,7-10,19H2,1H3
InChIKeyYQQORSPSZVYSCF-UHFFFAOYSA-N
XLogP2.33
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)sulfinyl-5-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of 2-(3-fluorophenyl)sulfinyl-5-(4-methylpiperazin-1-yl)aniline (CID 142103271) is 2-(3-fluorophenyl)sulfinyl-5-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 2-(3-fluorophenyl)sulfinyl-5-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for 2-(3-fluorophenyl)sulfinyl-5-(4-methylpiperazin-1-yl)aniline is CN1CCN(c2ccc(S(=O)c3cccc(F)c3)c(N)c2)CC1.
What is the InChIKey of 2-(3-fluorophenyl)sulfinyl-5-(4-methylpiperazin-1-yl)aniline?
The InChIKey is YQQORSPSZVYSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-20-7-9-21(10-8-20)14-5-6-17(16(19)12-14)23(22)15-4-2-3-13(18)11-15/h2-6,11-12H,7-10,19H2,1H3.
What are the key properties of 2-(3-fluorophenyl)sulfinyl-5-(4-methylpiperazin-1-yl)aniline?
2-(3-fluorophenyl)sulfinyl-5-(4-methylpiperazin-1-yl)aniline has a molecular weight of 333.43 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)sulfinyl-5-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 142103271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).