N-benzyl-N-[(5-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide

C19H15BrF3NO2S2 — CID 67439229

IUPACN-benzyl-N-[(5-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N(Cc1ccccc1)Cc1ccc(Br)s1
InChIInChI=1S/C19H15BrF3NO2S2/c20-18-11-10-15(27-18)13-24(12-14-6-2-1-3-7-14)28(25,26)17-9-5-4-8-16(17)19(21,22)23/h1-11H,12-13H2
InChIKeyCRBOIZVAFVRAKR-UHFFFAOYSA-N
MW490.37 g/mol
LogP5.92
Rot. Bonds6

About N-benzyl-N-[(5-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide

N-benzyl-N-[(5-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 67439229) has the molecular formula C19H15BrF3NO2S2 and a molecular weight of 490.37 g/mol. Its IUPAC name is N-benzyl-N-[(5-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(5-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID67439229
Molecular FormulaC19H15BrF3NO2S2
Molecular Weight490.37 g/mol
Exact Mass488.97
IUPAC NameN-benzyl-N-[(5-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N(Cc1ccccc1)Cc1ccc(Br)s1
InChIInChI=1S/C19H15BrF3NO2S2/c20-18-11-10-15(27-18)13-24(12-14-6-2-1-3-7-14)28(25,26)17-9-5-4-8-16(17)19(21,22)23/h1-11H,12-13H2
InChIKeyCRBOIZVAFVRAKR-UHFFFAOYSA-N
XLogP5.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.37
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(5-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-benzyl-N-[(5-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide (CID 67439229) is N-benzyl-N-[(5-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(5-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(5-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(c1ccccc1C(F)(F)F)N(Cc1ccccc1)Cc1ccc(Br)s1.
What is the InChIKey of N-benzyl-N-[(5-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CRBOIZVAFVRAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3NO2S2/c20-18-11-10-15(27-18)13-24(12-14-6-2-1-3-7-14)28(25,26)17-9-5-4-8-16(17)19(21,22)23/h1-11H,12-13H2.
What are the key properties of N-benzyl-N-[(5-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
N-benzyl-N-[(5-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 490.37 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(5-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67439229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).