2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline

C15H25N3O3S — CID 66649743

IUPAC2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline
SMILESCCOc1cc(N2CCN(CCS(C)(=O)=O)CC2)ccc1N
InChIInChI=1S/C15H25N3O3S/c1-3-21-15-12-13(4-5-14(15)16)18-8-6-17(7-9-18)10-11-22(2,19)20/h4-5,12H,3,6-11,16H2,1-2H3
InChIKeyWUBNODSIHHBRFV-UHFFFAOYSA-N
MW327.45 g/mol
LogP0.83
Rot. Bonds6

About 2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline

2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline (PubChem CID 66649743) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline
PubChem CID66649743
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline
SMILESCCOc1cc(N2CCN(CCS(C)(=O)=O)CC2)ccc1N
InChIInChI=1S/C15H25N3O3S/c1-3-21-15-12-13(4-5-14(15)16)18-8-6-17(7-9-18)10-11-22(2,19)20/h4-5,12H,3,6-11,16H2,1-2H3
InChIKeyWUBNODSIHHBRFV-UHFFFAOYSA-N
XLogP0.83
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline
CID 55232962
1-(4-amino-3-ethoxyphenyl)-4-methylpiperidin-4-ol
CID 81097075
4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one
CID 102888311
1-(2-methylsulfonylethyl)-4-phenylpiperazine
CID 70946596
2-ethoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline
CID 114236646
4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyaniline
CID 88571838
4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline
CID 63671935
methyl 1-(4-amino-3-ethoxyphenyl)piperidine-4-carboxylate
CID 169094237
4-(1,3-dihydroisoindol-2-yl)-2-ethoxyaniline
CID 63676090
1-(4-tert-butyl-3-ethoxyphenyl)-4-methylpiperazine
CID 90381204
2-methoxy-4-[4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline
CID 77158182
2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]aniline
CID 66650024

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline?
The IUPAC name of 2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline (CID 66649743) is 2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline.
What is the SMILES notation for 2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline?
The canonical SMILES for 2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline is CCOc1cc(N2CCN(CCS(C)(=O)=O)CC2)ccc1N.
What is the InChIKey of 2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline?
The InChIKey is WUBNODSIHHBRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-3-21-15-12-13(4-5-14(15)16)18-8-6-17(7-9-18)10-11-22(2,19)20/h4-5,12H,3,6-11,16H2,1-2H3.
What are the key properties of 2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline?
2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline has a molecular weight of 327.45 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 66649743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).