N-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide

C13H10BrF3N2O2S — CID 145433996

IUPACN-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cccc(Br)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10BrF3N2O2S/c14-12-6-2-4-10(19-12)8-18-22(20,21)11-5-1-3-9(7-11)13(15,16)17/h1-7,18H,8H2
InChIKeyZPQFBSNXFZBTIK-UHFFFAOYSA-N
MW395.20 g/mol
LogP3.34
Rot. Bonds4

About N-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide

N-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 145433996) has the molecular formula C13H10BrF3N2O2S and a molecular weight of 395.20 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID145433996
Molecular FormulaC13H10BrF3N2O2S
Molecular Weight395.20 g/mol
Exact Mass393.96
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cccc(Br)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10BrF3N2O2S/c14-12-6-2-4-10(19-12)8-18-22(20,21)11-5-1-3-9(7-11)13(15,16)17/h1-7,18H,8H2
InChIKeyZPQFBSNXFZBTIK-UHFFFAOYSA-N
XLogP3.34
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 91967753
N-[(3-bromophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145434130
N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 91967327
N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11029080
N-[(3-bromo-5-chlorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145433892
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 3781688
N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 75415095
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015
N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840
N-(3,3,3-trifluoro-2-hydroxypropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 103833984
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethanesulfonyl chloride
CID 81358830
N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide
CID 113271804

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 145433996) is N-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCc1cccc(Br)n1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZPQFBSNXFZBTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O2S/c14-12-6-2-4-10(19-12)8-18-22(20,21)11-5-1-3-9(7-11)13(15,16)17/h1-7,18H,8H2.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 395.20 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 145433996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).