3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline

C13H20ClN3OS — CID 82892438

IUPAC3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
SMILESCN1CCN(CCS(=O)c2ccc(N)cc2Cl)CC1
InChIInChI=1S/C13H20ClN3OS/c1-16-4-6-17(7-5-16)8-9-19(18)13-3-2-11(15)10-12(13)14/h2-3,10H,4-9,15H2,1H3
InChIKeyIHVLNMXYOFCZJH-UHFFFAOYSA-N
MW301.84 g/mol
LogP1.28
Rot. Bonds4

About 3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline

3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline (PubChem CID 82892438) has the molecular formula C13H20ClN3OS and a molecular weight of 301.84 g/mol. Its IUPAC name is 3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
PubChem CID82892438
Molecular FormulaC13H20ClN3OS
Molecular Weight301.84 g/mol
Exact Mass301.10
IUPAC Name3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
SMILESCN1CCN(CCS(=O)c2ccc(N)cc2Cl)CC1
InChIInChI=1S/C13H20ClN3OS/c1-16-4-6-17(7-5-16)8-9-19(18)13-3-2-11(15)10-12(13)14/h2-3,10H,4-9,15H2,1H3
InChIKeyIHVLNMXYOFCZJH-UHFFFAOYSA-N
XLogP1.28
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 51.28
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 3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline?
The IUPAC name of 3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline (CID 82892438) is 3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline.
What is the SMILES notation for 3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline?
The canonical SMILES for 3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline is CN1CCN(CCS(=O)c2ccc(N)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline?
The InChIKey is IHVLNMXYOFCZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3OS/c1-16-4-6-17(7-5-16)8-9-19(18)13-3-2-11(15)10-12(13)14/h2-3,10H,4-9,15H2,1H3.
What are the key properties of 3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline?
3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline has a molecular weight of 301.84 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline is sourced from PubChem (CID 82892438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).