N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-fluorobenzenesulfonamide

C13H13BrFNO2S2 — CID 29355304

IUPACN-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H13BrFNO2S2/c1-2-16(9-11-5-8-13(14)19-11)20(17,18)12-6-3-10(15)4-7-12/h3-8H,2,9H2,1H3
InChIKeyDSZDCSFHVXODKZ-UHFFFAOYSA-N
MW378.29 g/mol
LogP3.86
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-fluorobenzenesulfonamide

N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-fluorobenzenesulfonamide (PubChem CID 29355304) has the molecular formula C13H13BrFNO2S2 and a molecular weight of 378.29 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-fluorobenzenesulfonamide
PubChem CID29355304
Molecular FormulaC13H13BrFNO2S2
Molecular Weight378.29 g/mol
Exact Mass376.96
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H13BrFNO2S2/c1-2-16(9-11-5-8-13(14)19-11)20(17,18)12-6-3-10(15)4-7-12/h3-8H,2,9H2,1H3
InChIKeyDSZDCSFHVXODKZ-UHFFFAOYSA-N
XLogP3.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-fluorobenzenesulfonamide (CID 29355304) is N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-fluorobenzenesulfonamide is CCN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-fluorobenzenesulfonamide?
The InChIKey is DSZDCSFHVXODKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2S2/c1-2-16(9-11-5-8-13(14)19-11)20(17,18)12-6-3-10(15)4-7-12/h3-8H,2,9H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-fluorobenzenesulfonamide?
N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-fluorobenzenesulfonamide has a molecular weight of 378.29 g/mol, XLogP of 3.86, 5 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]-N-ethyl-4-fluorobenzenesulfonamide is sourced from PubChem (CID 29355304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).