methyl 4-[[(4-nitrophenyl)sulfonylamino]-[4-(trifluoromethyl)phenyl]methyl]benzoate

C22H17F3N2O6S — CID 134926221

IUPACmethyl 4-[[(4-nitrophenyl)sulfonylamino]-[4-(trifluoromethyl)phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H17F3N2O6S/c1-33-21(28)16-4-2-14(3-5-16)20(15-6-8-17(9-7-15)22(23,24)25)26-34(31,32)19-12-10-18(11-13-19)27(29)30/h2-13,20,26H,1H3
InChIKeyPGVXMMWPGWPMLI-UHFFFAOYSA-N
MW494.45 g/mol
LogP4.47
Rot. Bonds7

About methyl 4-[[(4-nitrophenyl)sulfonylamino]-[4-(trifluoromethyl)phenyl]methyl]benzoate

methyl 4-[[(4-nitrophenyl)sulfonylamino]-[4-(trifluoromethyl)phenyl]methyl]benzoate (PubChem CID 134926221) has the molecular formula C22H17F3N2O6S and a molecular weight of 494.45 g/mol. Its IUPAC name is methyl 4-[[(4-nitrophenyl)sulfonylamino]-[4-(trifluoromethyl)phenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-nitrophenyl)sulfonylamino]-[4-(trifluoromethyl)phenyl]methyl]benzoate
PubChem CID134926221
Molecular FormulaC22H17F3N2O6S
Molecular Weight494.45 g/mol
Exact Mass494.08
IUPAC Namemethyl 4-[[(4-nitrophenyl)sulfonylamino]-[4-(trifluoromethyl)phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H17F3N2O6S/c1-33-21(28)16-4-2-14(3-5-16)20(15-6-8-17(9-7-15)22(23,24)25)26-34(31,32)19-12-10-18(11-13-19)27(29)30/h2-13,20,26H,1H3
InChIKeyPGVXMMWPGWPMLI-UHFFFAOYSA-N
XLogP4.47
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 methyl 4-[[(4-nitrophenyl)sulfonylamino]-[4-(trifluoromethyl)phenyl]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-nitrophenyl)sulfonylamino]-[4-(trifluoromethyl)phenyl]methyl]benzoate (CID 134926221) is methyl 4-[[(4-nitrophenyl)sulfonylamino]-[4-(trifluoromethyl)phenyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-nitrophenyl)sulfonylamino]-[4-(trifluoromethyl)phenyl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-nitrophenyl)sulfonylamino]-[4-(trifluoromethyl)phenyl]methyl]benzoate is COC(=O)c1ccc(C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[[(4-nitrophenyl)sulfonylamino]-[4-(trifluoromethyl)phenyl]methyl]benzoate?
The InChIKey is PGVXMMWPGWPMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O6S/c1-33-21(28)16-4-2-14(3-5-16)20(15-6-8-17(9-7-15)22(23,24)25)26-34(31,32)19-12-10-18(11-13-19)27(29)30/h2-13,20,26H,1H3.
What are the key properties of methyl 4-[[(4-nitrophenyl)sulfonylamino]-[4-(trifluoromethyl)phenyl]methyl]benzoate?
methyl 4-[[(4-nitrophenyl)sulfonylamino]-[4-(trifluoromethyl)phenyl]methyl]benzoate has a molecular weight of 494.45 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-nitrophenyl)sulfonylamino]-[4-(trifluoromethyl)phenyl]methyl]benzoate is sourced from PubChem (CID 134926221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).