methyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate

C18H19F3N2O6S2 — CID 42170775

IUPACmethyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
SMILESCCS(=O)(=O)NCc1cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(C(=O)OC)c1
InChIInChI=1S/C18H19F3N2O6S2/c1-3-30(25,26)22-11-12-7-13(17(24)29-2)9-15(8-12)23-31(27,28)16-6-4-5-14(10-16)18(19,20)21/h4-10,22-23H,3,11H2,1-2H3
InChIKeyRMNDIYCOSIUBQA-UHFFFAOYSA-N
MW480.49 g/mol
LogP2.73
Rot. Bonds8

About methyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate

methyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate (PubChem CID 42170775) has the molecular formula C18H19F3N2O6S2 and a molecular weight of 480.49 g/mol. Its IUPAC name is methyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
PubChem CID42170775
Molecular FormulaC18H19F3N2O6S2
Molecular Weight480.49 g/mol
Exact Mass480.06
IUPAC Namemethyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
SMILESCCS(=O)(=O)NCc1cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(C(=O)OC)c1
InChIInChI=1S/C18H19F3N2O6S2/c1-3-30(25,26)22-11-12-7-13(17(24)29-2)9-15(8-12)23-31(27,28)16-6-4-5-14(10-16)18(19,20)21/h4-10,22-23H,3,11H2,1-2H3
InChIKeyRMNDIYCOSIUBQA-UHFFFAOYSA-N
XLogP2.73
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 46556509
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 24651236
N-ethyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 25346546
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 3458292
N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2465067
methyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate
CID 25293358
N-[(4-methoxyphenyl)methyl]-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 17474210
N-methoxy-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 33101820
methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate
CID 22671955
3-acetyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 2442733
4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 159129697

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?
The IUPAC name of methyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate (CID 42170775) is methyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate is CCS(=O)(=O)NCc1cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?
The InChIKey is RMNDIYCOSIUBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O6S2/c1-3-30(25,26)22-11-12-7-13(17(24)29-2)9-15(8-12)23-31(27,28)16-6-4-5-14(10-16)18(19,20)21/h4-10,22-23H,3,11H2,1-2H3.
What are the key properties of methyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?
methyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate has a molecular weight of 480.49 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 42170775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).