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

C14H23N3OS — CID 82891689

IUPAC4-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
SMILESCc1ccc(N)c(S(=O)CCN2CCN(C)CC2)c1
InChIInChI=1S/C14H23N3OS/c1-12-3-4-13(15)14(11-12)19(18)10-9-17-7-5-16(2)6-8-17/h3-4,11H,5-10,15H2,1-2H3
InChIKeyLHGRSPFOLDQPKT-UHFFFAOYSA-N
MW281.42 g/mol
LogP0.93
Rot. Bonds4

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

4-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline (PubChem CID 82891689) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 4-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
PubChem CID82891689
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name4-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
SMILESCc1ccc(N)c(S(=O)CCN2CCN(C)CC2)c1
InChIInChI=1S/C14H23N3OS/c1-12-3-4-13(15)14(11-12)19(18)10-9-17-7-5-16(2)6-8-17/h3-4,11H,5-10,15H2,1-2H3
InChIKeyLHGRSPFOLDQPKT-UHFFFAOYSA-N
XLogP0.93
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 50.93
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 4-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline?
The IUPAC name of 4-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline (CID 82891689) is 4-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline.
What is the SMILES notation for 4-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline?
The canonical SMILES for 4-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline is Cc1ccc(N)c(S(=O)CCN2CCN(C)CC2)c1.
What is the InChIKey of 4-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline?
The InChIKey is LHGRSPFOLDQPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-12-3-4-13(15)14(11-12)19(18)10-9-17-7-5-16(2)6-8-17/h3-4,11H,5-10,15H2,1-2H3.
What are the key properties of 4-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline?
4-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline has a molecular weight of 281.42 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline is sourced from PubChem (CID 82891689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).