methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate

C16H14F3NO4S — CID 46556509

IUPACmethyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H14F3NO4S/c1-24-15(21)12-7-5-11(6-8-12)10-20-25(22,23)14-4-2-3-13(9-14)16(17,18)19/h2-9,20H,10H2,1H3
InChIKeySHUYYUMEELYRDH-UHFFFAOYSA-N
MW373.35 g/mol
LogP2.97
Rot. Bonds5

About methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate

methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate (PubChem CID 46556509) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
PubChem CID46556509
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Namemethyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H14F3NO4S/c1-24-15(21)12-7-5-11(6-8-12)10-20-25(22,23)14-4-2-3-13(9-14)16(17,18)19/h2-9,20H,10H2,1H3
InChIKeySHUYYUMEELYRDH-UHFFFAOYSA-N
XLogP2.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(2,6-dimethylpiperidine-1-carbonyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2958275
methyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 42170775
N-[[4-(methoxymethyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56545971
3-acetyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 2442733
methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate
CID 22671955
methyl 4-[(naphthalen-2-ylsulfonylamino)methyl]benzoate
CID 9324257
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 24651236
N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 75415095
N-[(3-bromophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145434130
methyl 4-[(4-methoxyphenyl)methylsulfamoyl]benzoate
CID 26527056
methyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate
CID 31770306
N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate (CID 46556509) is methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate is COC(=O)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The InChIKey is SHUYYUMEELYRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c1-24-15(21)12-7-5-11(6-8-12)10-20-25(22,23)14-4-2-3-13(9-14)16(17,18)19/h2-9,20H,10H2,1H3.
What are the key properties of methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate has a molecular weight of 373.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate is sourced from PubChem (CID 46556509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).