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

C20H33N3O3S — CID 59452816

IUPAC2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]cyclohexyl]aniline
SMILESCOc1cc(C2CCC(N3CCN(CCS(C)(=O)=O)CC3)CC2)ccc1N
InChIInChI=1S/C20H33N3O3S/c1-26-20-15-17(5-8-19(20)21)16-3-6-18(7-4-16)23-11-9-22(10-12-23)13-14-27(2,24)25/h5,8,15-16,18H,3-4,6-7,9-14,21H2,1-2H3
InChIKeyQZJDYZOUKTVENF-UHFFFAOYSA-N
MW395.57 g/mol
LogP1.97
Rot. Bonds6

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

2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]cyclohexyl]aniline (PubChem CID 59452816) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is 2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]cyclohexyl]aniline.

Molecular Properties

Compound Name2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]cyclohexyl]aniline
PubChem CID59452816
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC Name2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]cyclohexyl]aniline
SMILESCOc1cc(C2CCC(N3CCN(CCS(C)(=O)=O)CC3)CC2)ccc1N
InChIInChI=1S/C20H33N3O3S/c1-26-20-15-17(5-8-19(20)21)16-3-6-18(7-4-16)23-11-9-22(10-12-23)13-14-27(2,24)25/h5,8,15-16,18H,3-4,6-7,9-14,21H2,1-2H3
InChIKeyQZJDYZOUKTVENF-UHFFFAOYSA-N
XLogP1.97
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 51.97
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-(2-methylsulfonylethyl)piperazin-1-yl]cyclohexyl]aniline?
The IUPAC name of 2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]cyclohexyl]aniline (CID 59452816) is 2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]cyclohexyl]aniline.
What is the SMILES notation for 2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]cyclohexyl]aniline?
The canonical SMILES for 2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]cyclohexyl]aniline is COc1cc(C2CCC(N3CCN(CCS(C)(=O)=O)CC3)CC2)ccc1N.
What is the InChIKey of 2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]cyclohexyl]aniline?
The InChIKey is QZJDYZOUKTVENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-26-20-15-17(5-8-19(20)21)16-3-6-18(7-4-16)23-11-9-22(10-12-23)13-14-27(2,24)25/h5,8,15-16,18H,3-4,6-7,9-14,21H2,1-2H3.
What are the key properties of 2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]cyclohexyl]aniline?
2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]cyclohexyl]aniline has a molecular weight of 395.57 g/mol, XLogP of 1.97, 6 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-(2-methylsulfonylethyl)piperazin-1-yl]cyclohexyl]aniline is sourced from PubChem (CID 59452816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).