5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide

C15H12BrF3N2O4S — CID 148661619

IUPAC5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cncc(CS(=O)(=O)c2cc(Br)ccc2OC(F)(F)F)c1
InChIInChI=1S/C15H12BrF3N2O4S/c1-20-14(22)10-4-9(6-21-7-10)8-26(23,24)13-5-11(16)2-3-12(13)25-15(17,18)19/h2-7H,8H2,1H3,(H,20,22)
InChIKeyNNXACHOUBATLRG-UHFFFAOYSA-N
MW453.24 g/mol
LogP3.08
Rot. Bonds5

About 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide

5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide (PubChem CID 148661619) has the molecular formula C15H12BrF3N2O4S and a molecular weight of 453.24 g/mol. Its IUPAC name is 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide
PubChem CID148661619
Molecular FormulaC15H12BrF3N2O4S
Molecular Weight453.24 g/mol
Exact Mass451.97
IUPAC Name5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cncc(CS(=O)(=O)c2cc(Br)ccc2OC(F)(F)F)c1
InChIInChI=1S/C15H12BrF3N2O4S/c1-20-14(22)10-4-9(6-21-7-10)8-26(23,24)13-5-11(16)2-3-12(13)25-15(17,18)19/h2-7H,8H2,1H3,(H,20,22)
InChIKeyNNXACHOUBATLRG-UHFFFAOYSA-N
XLogP3.08
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.24
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-hydroxy-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]pyridine-3-carboxylate;methyl 5-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate
CID 158216007
methyl 5-[(2,5-dimethoxyphenyl)sulfonylmethyl]pyridine-3-carboxylate
CID 148788780
5-[(2,5-dimethoxyphenyl)sulfonylmethyl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
CID 158000615
5-[5-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-3-pyridinyl]-1,3-thiazole
CID 158363324
3-[[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylmethyl]-5-pyridin-2-ylpyridine
CID 157422960
3-amino-N-methyl-4-(trifluoromethoxy)benzamide
CID 116628466
3-[4-bromo-2-(trifluoromethoxy)anilino]-N-methylpropanamide
CID 103193272
tert-butyl N-[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate
CID 162639899
4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline
CID 103192963
5-bromo-N-(4-hydroxycyclohexyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 146411611
1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 70699568
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propan-2-ylacetamide
CID 103193211

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide (CID 148661619) is 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide is CNC(=O)c1cncc(CS(=O)(=O)c2cc(Br)ccc2OC(F)(F)F)c1.
What is the InChIKey of 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide?
The InChIKey is NNXACHOUBATLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N2O4S/c1-20-14(22)10-4-9(6-21-7-10)8-26(23,24)13-5-11(16)2-3-12(13)25-15(17,18)19/h2-7H,8H2,1H3,(H,20,22).
What are the key properties of 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide?
5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide has a molecular weight of 453.24 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 148661619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).