[2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate

C20H23F3N2O6S — CID 3493984

IUPAC[2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H23F3N2O6S/c1-29-11-10-25(19(26)24-16-7-5-4-6-15(16)20(21,22)23)13-14-8-9-17(30-2)18(12-14)31-32(3,27)28/h4-9,12H,10-11,13H2,1-3H3,(H,24,26)
InChIKeyPBWAEVXEZMBGAV-UHFFFAOYSA-N
MW476.47 g/mol
LogP3.73
Rot. Bonds9

About [2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate

[2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 3493984) has the molecular formula C20H23F3N2O6S and a molecular weight of 476.47 g/mol. Its IUPAC name is [2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
PubChem CID3493984
Molecular FormulaC20H23F3N2O6S
Molecular Weight476.47 g/mol
Exact Mass476.12
IUPAC Name[2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H23F3N2O6S/c1-29-11-10-25(19(26)24-16-7-5-4-6-15(16)20(21,22)23)13-14-8-9-17(30-2)18(12-14)31-32(3,27)28/h4-9,12H,10-11,13H2,1-3H3,(H,24,26)
InChIKeyPBWAEVXEZMBGAV-UHFFFAOYSA-N
XLogP3.73
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4088813
[2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 3310846
[2-methoxy-5-[[2-methoxyethyl(naphthalene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 3956678
[5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4543503
[5-[[3-chloropropanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776954
[2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 4221810
[2-methoxy-5-[[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4229901
[3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42775572
[5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5002481
[4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4197444
[5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4537719
[5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 3703673

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate (CID 3493984) is [2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate is COCCN(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is PBWAEVXEZMBGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O6S/c1-29-11-10-25(19(26)24-16-7-5-4-6-15(16)20(21,22)23)13-14-8-9-17(30-2)18(12-14)31-32(3,27)28/h4-9,12H,10-11,13H2,1-3H3,(H,24,26).
What are the key properties of [2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate?
[2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 476.47 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3493984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).