2-methoxy-N-[[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]methyl]ethanamine

C21H26F3N3O3S — CID 141180008

IUPAC2-methoxy-N-[[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]methyl]ethanamine
SMILESCOCCNCc1cccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C21H26F3N3O3S/c1-30-14-9-25-16-17-3-2-4-20(15-17)31(28,29)27-12-10-26(11-13-27)19-7-5-18(6-8-19)21(22,23)24/h2-8,15,25H,9-14,16H2,1H3
InChIKeyRPDMNARCIDJWPY-UHFFFAOYSA-N
MW457.52 g/mol
LogP2.95
Rot. Bonds8

About 2-methoxy-N-[[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]methyl]ethanamine

2-methoxy-N-[[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]methyl]ethanamine (PubChem CID 141180008) has the molecular formula C21H26F3N3O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is 2-methoxy-N-[[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]methyl]ethanamine
PubChem CID141180008
Molecular FormulaC21H26F3N3O3S
Molecular Weight457.52 g/mol
Exact Mass457.16
IUPAC Name2-methoxy-N-[[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]methyl]ethanamine
SMILESCOCCNCc1cccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C21H26F3N3O3S/c1-30-14-9-25-16-17-3-2-4-20(15-17)31(28,29)27-12-10-26(11-13-27)19-7-5-18(6-8-19)21(22,23)24/h2-8,15,25H,9-14,16H2,1H3
InChIKeyRPDMNARCIDJWPY-UHFFFAOYSA-N
XLogP2.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2-methoxyethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 9493338
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756188
N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 91425656
N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 91364862
1-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 5006087
2-methoxy-5-piperidin-1-ylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100588557
N-(3-methoxypropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 24686101
N-[[3-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methyl]propan-1-amine
CID 103541321
N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 27517979
1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine
CID 55559198
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]methyl]ethanamine (CID 141180008) is 2-methoxy-N-[[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]methyl]ethanamine is COCCNCc1cccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 2-methoxy-N-[[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]methyl]ethanamine?
The InChIKey is RPDMNARCIDJWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3S/c1-30-14-9-25-16-17-3-2-4-20(15-17)31(28,29)27-12-10-26(11-13-27)19-7-5-18(6-8-19)21(22,23)24/h2-8,15,25H,9-14,16H2,1H3.
What are the key properties of 2-methoxy-N-[[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]methyl]ethanamine?
2-methoxy-N-[[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]methyl]ethanamine has a molecular weight of 457.52 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]methyl]ethanamine is sourced from PubChem (CID 141180008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).