2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide

C13H9BrF3NO2S — CID 4982675

IUPAC2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(F)c(F)c1F)c1ccccc1Br
InChIInChI=1S/C13H9BrF3NO2S/c14-9-3-1-2-4-11(9)21(19,20)18-7-8-5-6-10(15)13(17)12(8)16/h1-6,18H,7H2
InChIKeyVIMFCUQSZXFYPL-UHFFFAOYSA-N
MW380.19 g/mol
LogP3.34
Rot. Bonds4

About 2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide

2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide (PubChem CID 4982675) has the molecular formula C13H9BrF3NO2S and a molecular weight of 380.19 g/mol. Its IUPAC name is 2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
PubChem CID4982675
Molecular FormulaC13H9BrF3NO2S
Molecular Weight380.19 g/mol
Exact Mass378.95
IUPAC Name2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(F)c(F)c1F)c1ccccc1Br
InChIInChI=1S/C13H9BrF3NO2S/c14-9-3-1-2-4-11(9)21(19,20)18-7-8-5-6-10(15)13(17)12(8)16/h1-6,18H,7H2
InChIKeyVIMFCUQSZXFYPL-UHFFFAOYSA-N
XLogP3.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide
CID 25146907
2,3,4,5,6-pentafluoro-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 3813246
2-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3855876
2-bromo-N-[2-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 9300997
4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 3477132
2-bromo-N-[[4-(bromomethyl)phenyl]methyl]benzenesulfonamide
CID 107233934
2-bromo-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
CID 114182139
N-[(2-bromophenyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103088278
2-bromo-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 113245563
2-(aminomethyl)-N-[(2-bromophenyl)methyl]-5-fluorobenzenesulfonamide
CID 106051903
2-bromo-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 113248637
4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 4204453

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide (CID 4982675) is 2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide is O=S(=O)(NCc1ccc(F)c(F)c1F)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
The InChIKey is VIMFCUQSZXFYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO2S/c14-9-3-1-2-4-11(9)21(19,20)18-7-8-5-6-10(15)13(17)12(8)16/h1-6,18H,7H2.
What are the key properties of 2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide has a molecular weight of 380.19 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 4982675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).