[3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C24H20ClF3N2O7S — CID 4181321

IUPAC[3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCOCCN(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C24H20ClF3N2O7S/c1-36-11-10-29(23(31)21-9-8-18(30(32)33)14-22(21)25)15-16-4-2-6-19(12-16)37-38(34,35)20-7-3-5-17(13-20)24(26,27)28/h2-9,12-14H,10-11,15H2,1H3
InChIKeyAXLVTHZCVOUNPC-UHFFFAOYSA-N
MW572.95 g/mol
LogP5.32
Rot. Bonds10

About [3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 4181321) has the molecular formula C24H20ClF3N2O7S and a molecular weight of 572.95 g/mol. Its IUPAC name is [3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID4181321
Molecular FormulaC24H20ClF3N2O7S
Molecular Weight572.95 g/mol
Exact Mass572.06
IUPAC Name[3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCOCCN(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C24H20ClF3N2O7S/c1-36-11-10-29(23(31)21-9-8-18(30(32)33)14-22(21)25)15-16-4-2-6-19(12-16)37-38(34,35)20-7-3-5-17(13-20)24(26,27)28/h2-9,12-14H,10-11,15H2,1H3
InChIKeyAXLVTHZCVOUNPC-UHFFFAOYSA-N
XLogP5.32
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.95
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[(2-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4164480
[3-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4677746
[3-[[(2,6-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3488574
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4684038
[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775380
[3-[[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775543
[3-[[2-methoxyethyl(nonanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5143010
[4-[[2-methoxyethyl-(4-methylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3664211
[3-[[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3535924
[3-[[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5110209
[3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4051104
[3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5019157

Frequently Asked Questions

What is the IUPAC name of [3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 4181321) is [3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is COCCN(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is AXLVTHZCVOUNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O7S/c1-36-11-10-29(23(31)21-9-8-18(30(32)33)14-22(21)25)15-16-4-2-6-19(12-16)37-38(34,35)20-7-3-5-17(13-20)24(26,27)28/h2-9,12-14H,10-11,15H2,1H3.
What are the key properties of [3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 572.95 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 4181321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).