N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzenesulfonamide

C16H15BrF3NO3S — CID 74658274

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccccc2C(F)(F)F)cc1Br
InChIInChI=1S/C16H15BrF3NO3S/c1-10(11-7-8-14(24-2)13(17)9-11)21-25(22,23)15-6-4-3-5-12(15)16(18,19)20/h3-10,21H,1-2H3
InChIKeyGPEIVVCTWMGBMM-UHFFFAOYSA-N
MW438.27 g/mol
LogP4.52
Rot. Bonds5

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzenesulfonamide

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 74658274) has the molecular formula C16H15BrF3NO3S and a molecular weight of 438.27 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID74658274
Molecular FormulaC16H15BrF3NO3S
Molecular Weight438.27 g/mol
Exact Mass436.99
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccccc2C(F)(F)F)cc1Br
InChIInChI=1S/C16H15BrF3NO3S/c1-10(11-7-8-14(24-2)13(17)9-11)21-25(22,23)15-6-4-3-5-12(15)16(18,19)20/h3-10,21H,1-2H3
InChIKeyGPEIVVCTWMGBMM-UHFFFAOYSA-N
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chlorobenzenesulfonamide
CID 46445215
N-[1-(3,4-difluorophenyl)ethyl]-2-methoxybenzenesulfonamide
CID 51169674
2-bromo-4,5-dimethoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 9185824
2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 9185826
5-bromo-N-[1-(4-tert-butylphenyl)ethyl]-2-methoxybenzenesulfonamide
CID 133199241
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 55598938
3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 133165455
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 46567252
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 112799254
(2S,3R)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828701
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloropropane-1-sulfonamide
CID 54877751

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzenesulfonamide (CID 74658274) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzenesulfonamide is COc1ccc(C(C)NS(=O)(=O)c2ccccc2C(F)(F)F)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GPEIVVCTWMGBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3NO3S/c1-10(11-7-8-14(24-2)13(17)9-11)21-25(22,23)15-6-4-3-5-12(15)16(18,19)20/h3-10,21H,1-2H3.
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 438.27 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 74658274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).