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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Related Compounds

2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol
CID 89330647
4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline
CID 58608385
2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline
CID 59452961
2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen
CID 144787336
1-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N-methylpiperidin-4-amine
CID 166656430
2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid)
CID 86677522
2-methoxy-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
CID 55231767
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyaniline
CID 70565510
1-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperidin-3-ol
CID 68752102
4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-1-(2-fluoroethyl)piperazin-2-one
CID 59452779
2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)aniline;4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]morpholine
CID 158570473
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 57416153

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).