2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline

C17H28N4O3S — CID 57416151

IUPAC2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline
SMILESCOc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1N
InChIInChI=1S/C17H28N4O3S/c1-24-17-13-15(3-4-16(17)18)19-7-5-14(6-8-19)20-9-11-21(12-10-20)25(2,22)23/h3-4,13-14H,5-12,18H2,1-2H3
InChIKeyFFTOLDIVYYDOTJ-UHFFFAOYSA-N
MW368.50 g/mol
LogP0.82
Rot. Bonds4

About 2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline

2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline (PubChem CID 57416151) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline
PubChem CID57416151
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline
SMILESCOc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1N
InChIInChI=1S/C17H28N4O3S/c1-24-17-13-15(3-4-16(17)18)19-7-5-14(6-8-19)20-9-11-21(12-10-20)25(2,22)23/h3-4,13-14H,5-12,18H2,1-2H3
InChIKeyFFTOLDIVYYDOTJ-UHFFFAOYSA-N
XLogP0.82
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline?
The IUPAC name of 2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline (CID 57416151) is 2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline.
What is the SMILES notation for 2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline?
The canonical SMILES for 2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline is COc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1N.
What is the InChIKey of 2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline?
The InChIKey is FFTOLDIVYYDOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-24-17-13-15(3-4-16(17)18)19-7-5-14(6-8-19)20-9-11-21(12-10-20)25(2,22)23/h3-4,13-14H,5-12,18H2,1-2H3.
What are the key properties of 2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline?
2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline has a molecular weight of 368.50 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline is sourced from PubChem (CID 57416151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).