2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzenesulfonamide

C13H9BrF3NO2S2 — CID 23546051

IUPAC2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(C(F)(F)F)ccc1Sc1ccc(Br)cc1
InChIInChI=1S/C13H9BrF3NO2S2/c14-9-2-4-10(5-3-9)21-11-6-1-8(13(15,16)17)7-12(11)22(18,19)20/h1-7H,(H2,18,19,20)
InChIKeyBZPUNIQBXNKNSH-UHFFFAOYSA-N
MW412.25 g/mol
LogP4.27
Rot. Bonds3

About 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzenesulfonamide

2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 23546051) has the molecular formula C13H9BrF3NO2S2 and a molecular weight of 412.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzenesulfonamide
PubChem CID23546051
Molecular FormulaC13H9BrF3NO2S2
Molecular Weight412.25 g/mol
Exact Mass410.92
IUPAC Name2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(C(F)(F)F)ccc1Sc1ccc(Br)cc1
InChIInChI=1S/C13H9BrF3NO2S2/c14-9-2-4-10(5-3-9)21-11-6-1-8(13(15,16)17)7-12(11)22(18,19)20/h1-7H,(H2,18,19,20)
InChIKeyBZPUNIQBXNKNSH-UHFFFAOYSA-N
XLogP4.27
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
CID 1489517
2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene
CID 68683971
2-amino-5-(trifluoromethyl)benzenesulfonamide
CID 11333908
2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 25015015
2-bromo-3-methyl-5-(trifluoromethyl)benzenesulfonamide
CID 122525641
3-bromo-4-(4-bromophenyl)sulfanylaniline
CID 63537051
2-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 140565047
1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene
CID 19764811
ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate
CID 91877580
2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline
CID 43448247
5-amino-2-(3,4-difluorophenyl)sulfanylbenzenesulfonamide
CID 78985067
1-(4-bromophenyl)sulfanyl-4-methoxy-2-(trifluoromethyl)benzene
CID 91877399

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzenesulfonamide (CID 23546051) is 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1cc(C(F)(F)F)ccc1Sc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BZPUNIQBXNKNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO2S2/c14-9-2-4-10(5-3-9)21-11-6-1-8(13(15,16)17)7-12(11)22(18,19)20/h1-7H,(H2,18,19,20).
What are the key properties of 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzenesulfonamide?
2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 412.25 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23546051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).