methoxy-[4-[(2-methylphenyl)methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]-2-(trifluoromethyl)phenyl]azanium

C21H27F3N3O3S+ — CID 143480726

IUPACmethoxy-[4-[(2-methylphenyl)methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]-2-(trifluoromethyl)phenyl]azanium
SMILESCO[NH2+]c1ccc(N(Cc2ccccc2C)C2CCN(S(C)(=O)=O)C2)cc1C(F)(F)F
InChIInChI=1S/C21H26F3N3O3S/c1-15-6-4-5-7-16(15)13-27(18-10-11-26(14-18)31(3,28)29)17-8-9-20(25-30-2)19(12-17)21(22,23)24/h4-9,12,18,25H,10-11,13-14H2,1-3H3/p+1
InChIKeyDAXONXCSMZGEEM-UHFFFAOYSA-O
MW458.53 g/mol
LogP2.81
Rot. Bonds7

About methoxy-[4-[(2-methylphenyl)methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]-2-(trifluoromethyl)phenyl]azanium

methoxy-[4-[(2-methylphenyl)methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]-2-(trifluoromethyl)phenyl]azanium (PubChem CID 143480726) has the molecular formula C21H27F3N3O3S+ and a molecular weight of 458.53 g/mol. Its IUPAC name is methoxy-[4-[(2-methylphenyl)methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]-2-(trifluoromethyl)phenyl]azanium.

Molecular Properties

Compound Namemethoxy-[4-[(2-methylphenyl)methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]-2-(trifluoromethyl)phenyl]azanium
PubChem CID143480726
Molecular FormulaC21H27F3N3O3S+
Molecular Weight458.53 g/mol
Exact Mass458.17
IUPAC Namemethoxy-[4-[(2-methylphenyl)methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]-2-(trifluoromethyl)phenyl]azanium
SMILESCO[NH2+]c1ccc(N(Cc2ccccc2C)C2CCN(S(C)(=O)=O)C2)cc1C(F)(F)F
InChIInChI=1S/C21H26F3N3O3S/c1-15-6-4-5-7-16(15)13-27(18-10-11-26(14-18)31(3,28)29)17-8-9-20(25-30-2)19(12-17)21(22,23)24/h4-9,12,18,25H,10-11,13-14H2,1-3H3/p+1
InChIKeyDAXONXCSMZGEEM-UHFFFAOYSA-O
XLogP2.81
TPSA66.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxy-[4-[(2-methylphenyl)methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]-2-(trifluoromethyl)phenyl]azanium?
The IUPAC name of methoxy-[4-[(2-methylphenyl)methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]-2-(trifluoromethyl)phenyl]azanium (CID 143480726) is methoxy-[4-[(2-methylphenyl)methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]-2-(trifluoromethyl)phenyl]azanium.
What is the SMILES notation for methoxy-[4-[(2-methylphenyl)methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]-2-(trifluoromethyl)phenyl]azanium?
The canonical SMILES for methoxy-[4-[(2-methylphenyl)methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]-2-(trifluoromethyl)phenyl]azanium is CO[NH2+]c1ccc(N(Cc2ccccc2C)C2CCN(S(C)(=O)=O)C2)cc1C(F)(F)F.
What is the InChIKey of methoxy-[4-[(2-methylphenyl)methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]-2-(trifluoromethyl)phenyl]azanium?
The InChIKey is DAXONXCSMZGEEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26F3N3O3S/c1-15-6-4-5-7-16(15)13-27(18-10-11-26(14-18)31(3,28)29)17-8-9-20(25-30-2)19(12-17)21(22,23)24/h4-9,12,18,25H,10-11,13-14H2,1-3H3/p+1.
What are the key properties of methoxy-[4-[(2-methylphenyl)methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]-2-(trifluoromethyl)phenyl]azanium?
methoxy-[4-[(2-methylphenyl)methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]-2-(trifluoromethyl)phenyl]azanium has a molecular weight of 458.53 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[4-[(2-methylphenyl)methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]-2-(trifluoromethyl)phenyl]azanium is sourced from PubChem (CID 143480726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).