methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]benzoate

C16H13BrF3NO5S — CID 3863596

IUPACmethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)cc1
InChIInChI=1S/C16H13BrF3NO5S/c1-21(12-6-3-10(4-7-12)15(22)25-2)27(23,24)14-8-5-11(17)9-13(14)26-16(18,19)20/h3-9H,1-2H3
InChIKeyDNJQADMPGULYBN-UHFFFAOYSA-N
MW468.25 g/mol
LogP3.96
Rot. Bonds5

About methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]benzoate

methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]benzoate (PubChem CID 3863596) has the molecular formula C16H13BrF3NO5S and a molecular weight of 468.25 g/mol. Its IUPAC name is methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]benzoate
PubChem CID3863596
Molecular FormulaC16H13BrF3NO5S
Molecular Weight468.25 g/mol
Exact Mass466.96
IUPAC Namemethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)cc1
InChIInChI=1S/C16H13BrF3NO5S/c1-21(12-6-3-10(4-7-12)15(22)25-2)27(23,24)14-8-5-11(17)9-13(14)26-16(18,19)20/h3-9H,1-2H3
InChIKeyDNJQADMPGULYBN-UHFFFAOYSA-N
XLogP3.96
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.25
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[[(4-methoxyphenyl)sulfonyl](methyl)amino]benzoate
CID 900840
N-(4-acetylphenyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
CID 20815752
Methyl 4-[(4-bromo-2-ethoxyphenyl)sulfonylamino]-2,6-difluorobenzoate
CID 117876418
Methyl 4-[(4-bromo-3-methoxyphenyl)sulfonylamino]-2,5-difluorobenzoate
CID 130340444
4-[(3R)-7-bromo-3-methyl-1,1-dioxo-3H-4,1lambda6,2-benzoxathiazin-2-yl]-3-fluorobenzoic acid
CID 175194250
ethyl 4-(7-bromo-6-methyl-1,1-dioxo-3H-4,1lambda6,2-benzoxathiazin-2-yl)-3-fluorobenzoate
CID 175440995
ethyl 4-[(3R)-7-bromo-3-methyl-1,1-dioxo-3H-4,1lambda6,2-benzoxathiazin-2-yl]-3-fluorobenzoate
CID 175914018
Methyl 4-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate
CID 3792376
Methyl 4-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]benzoate
CID 3833821
Propyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate
CID 3858830
Methyl 3-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-4-methylbenzoate
CID 4465852
Ethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-butylamino]benzoate
CID 4995739

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]benzoate?
The IUPAC name of methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]benzoate (CID 3863596) is methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]benzoate.
What is the SMILES notation for methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]benzoate?
The canonical SMILES for methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]benzoate is COC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)cc1.
What is the InChIKey of methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]benzoate?
The InChIKey is DNJQADMPGULYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3NO5S/c1-21(12-6-3-10(4-7-12)15(22)25-2)27(23,24)14-8-5-11(17)9-13(14)26-16(18,19)20/h3-9H,1-2H3.
What are the key properties of methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]benzoate?
methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]benzoate has a molecular weight of 468.25 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]benzoate is sourced from PubChem (CID 3863596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).