N-[(5-bromothiophen-2-yl)methyl]-2,3,4-trifluoro-N-methylbenzenesulfonamide

C12H9BrF3NO2S2 — CID 9302483

IUPACN-[(5-bromothiophen-2-yl)methyl]-2,3,4-trifluoro-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H9BrF3NO2S2/c1-17(6-7-2-5-10(13)20-7)21(18,19)9-4-3-8(14)11(15)12(9)16/h2-5H,6H2,1H3
InChIKeyFXIQDFLRPCHZJI-UHFFFAOYSA-N
MW400.24 g/mol
LogP3.75
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-2,3,4-trifluoro-N-methylbenzenesulfonamide

N-[(5-bromothiophen-2-yl)methyl]-2,3,4-trifluoro-N-methylbenzenesulfonamide (PubChem CID 9302483) has the molecular formula C12H9BrF3NO2S2 and a molecular weight of 400.24 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2,3,4-trifluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2,3,4-trifluoro-N-methylbenzenesulfonamide
PubChem CID9302483
Molecular FormulaC12H9BrF3NO2S2
Molecular Weight400.24 g/mol
Exact Mass398.92
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2,3,4-trifluoro-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H9BrF3NO2S2/c1-17(6-7-2-5-10(13)20-7)21(18,19)9-4-3-8(14)11(15)12(9)16/h2-5H,6H2,1H3
InChIKeyFXIQDFLRPCHZJI-UHFFFAOYSA-N
XLogP3.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 141519183
4-bromo-N-propyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 141519194
4-bromo-N,N-bis(thiophen-2-ylmethyl)benzenesulfonamide
CID 24464991
5-bromo-N-[(2,4-difluorophenyl)methyl]thiophene-2-sulfonamide
CID 6737105
5-bromo-N-[(2,6-difluorophenyl)methyl]thiophene-2-sulfonamide
CID 6737137
N-benzyl-N-(5-bromo-thiophen-2-ylmethyl)-2-trifluoromethyl-benzenesulfonamide
CID 67439229
[4-Bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid
CID 68923947
5-bromo-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-sulfonamide
CID 86600990
5-Bromothiophene-2-sulfonic acid [2-fluoro-2-(4-fluorophenyl)ethyl]-methyl-amide
CID 86600991
5-bromo-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide
CID 91345669
5-fluoro-N-[(4-fluorophenyl)methyl]-N-methylthiophene-2-sulfonamide
CID 168899096
5-bromo-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide
CID 168899143

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2,3,4-trifluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2,3,4-trifluoro-N-methylbenzenesulfonamide (CID 9302483) is N-[(5-bromothiophen-2-yl)methyl]-2,3,4-trifluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2,3,4-trifluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2,3,4-trifluoro-N-methylbenzenesulfonamide is CN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2,3,4-trifluoro-N-methylbenzenesulfonamide?
The InChIKey is FXIQDFLRPCHZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO2S2/c1-17(6-7-2-5-10(13)20-7)21(18,19)9-4-3-8(14)11(15)12(9)16/h2-5H,6H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2,3,4-trifluoro-N-methylbenzenesulfonamide?
N-[(5-bromothiophen-2-yl)methyl]-2,3,4-trifluoro-N-methylbenzenesulfonamide has a molecular weight of 400.24 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2,3,4-trifluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 9302483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).